Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6441.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6442. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- L_aspartic_acid_3351 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.0142 -1.8837 -0.2943 C 0.5772 -0.4786 -0.2542 C 1.1534 0.154 0.9238 O 2.3651 0.2771 1.0306 C -0.9741 -0.3957 -0.3898 C -1.5596 0.9339 -0.4456 O -2.7744 1.0689 -0.4377 O -0.8825 1.9565 -0.4911 O 0.4696 0.6074 1.8371 H 2.0361 -1.8817 -0.3381 H 0.6892 -2.2828 -1.1779 H 1.0062 -0.0003 -1.1397 H -1.2784 -0.9209 -1.3002 H -1.4229 -0.9335 0.4509 H -1.2521 2.7556 -0.4965 H 0.833 1.0238 2.5226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 estimate D2E/DX2 ! ! R2 R(1,10) 1.0228 estimate D2E/DX2 ! ! R3 R(1,11) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.456 estimate D2E/DX2 ! ! R5 R(2,5) 1.5594 estimate D2E/DX2 ! ! R6 R(2,12) 1.094 estimate D2E/DX2 ! ! R7 R(3,4) 1.2226 estimate D2E/DX2 ! ! R8 R(3,9) 1.2277 estimate D2E/DX2 ! ! R9 R(5,6) 1.4539 estimate D2E/DX2 ! ! R10 R(5,13) 1.0942 estimate D2E/DX2 ! ! R11 R(5,14) 1.0943 estimate D2E/DX2 ! ! R12 R(6,7) 1.2223 estimate D2E/DX2 ! ! R13 R(6,8) 1.2273 estimate D2E/DX2 ! ! R14 R(8,15) 0.8805 estimate D2E/DX2 ! ! R15 R(9,16) 0.8805 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.2112 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.5616 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.3375 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6196 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.1023 estimate D2E/DX2 ! ! A6 A(1,2,12) 106.1916 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.1641 estimate D2E/DX2 ! ! A8 A(3,2,12) 108.0425 estimate D2E/DX2 ! ! A9 A(5,2,12) 107.2452 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4402 estimate D2E/DX2 ! ! A11 A(2,3,9) 122.8141 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.7331 estimate D2E/DX2 ! ! A13 A(2,5,6) 116.9089 estimate D2E/DX2 ! ! A14 A(2,5,13) 108.874 estimate D2E/DX2 ! ! A15 A(2,5,14) 108.3649 estimate D2E/DX2 ! ! A16 A(6,5,13) 107.1592 estimate D2E/DX2 ! ! A17 A(6,5,14) 108.287 estimate D2E/DX2 ! ! A18 A(13,5,14) 106.814 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0663 estimate D2E/DX2 ! ! A20 A(5,6,8) 122.7679 estimate D2E/DX2 ! ! A21 A(7,6,8) 117.1633 estimate D2E/DX2 ! ! A22 A(6,8,15) 121.6589 estimate D2E/DX2 ! ! A23 A(3,9,16) 121.5946 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -59.7475 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 172.0245 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 56.2389 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -173.7585 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 58.0135 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -57.7721 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 64.0523 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -117.2848 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -171.2249 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 7.438 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -50.7329 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 127.9301 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -176.5619 estimate D2E/DX2 ! ! D14 D(1,2,5,13) -55.0176 estimate D2E/DX2 ! ! D15 D(1,2,5,14) 60.806 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 59.4779 estimate D2E/DX2 ! ! D17 D(3,2,5,13) -178.9778 estimate D2E/DX2 ! ! D18 D(3,2,5,14) -63.1542 estimate D2E/DX2 ! ! D19 D(12,2,5,6) -61.4411 estimate D2E/DX2 ! ! D20 D(12,2,5,13) 60.1032 estimate D2E/DX2 ! ! D21 D(12,2,5,14) 175.9267 estimate D2E/DX2 ! ! D22 D(2,3,9,16) -176.7913 estimate D2E/DX2 ! ! D23 D(4,3,9,16) 1.918 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -173.8187 estimate D2E/DX2 ! ! D25 D(2,5,6,8) 5.5905 estimate D2E/DX2 ! ! D26 D(13,5,6,7) 63.7441 estimate D2E/DX2 ! ! D27 D(13,5,6,8) -116.8467 estimate D2E/DX2 ! ! D28 D(14,5,6,7) -51.1462 estimate D2E/DX2 ! ! D29 D(14,5,6,8) 128.263 estimate D2E/DX2 ! ! D30 D(5,6,8,15) -177.8535 estimate D2E/DX2 ! ! D31 D(7,6,8,15) 1.5718 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472034 0.000000 3 C 2.378101 1.455978 0.000000 4 O 2.872168 2.327741 1.222611 0.000000 5 C 2.485277 1.559420 2.560073 3.690590 0.000000 6 C 3.819189 2.568600 3.137494 4.244269 1.453878 7 O 4.805403 3.696167 4.256564 5.403454 2.321299 8 O 4.287579 2.848957 3.065263 3.960159 2.356162 9 O 3.323407 2.358921 1.227710 2.086255 2.837175 10 H 1.022840 2.025862 2.552572 2.577207 3.357406 11 H 1.022573 2.030001 3.251249 3.773487 2.636060 12 H 2.064452 1.094039 2.074490 2.575609 2.154131 13 H 2.682319 2.175545 3.466300 4.488087 1.094195 14 H 2.719864 2.168986 2.836126 4.018774 1.094270 15 H 5.167214 3.723587 3.817330 4.643181 3.165337 16 H 4.052322 3.167532 1.848072 2.265161 3.709807 6 7 8 9 10 6 C 0.000000 7 O 1.222304 0.000000 8 O 1.227292 2.090448 0.000000 9 O 3.071640 3.988889 3.011438 0.000000 10 H 4.568174 5.644189 4.824253 3.658010 0.000000 11 H 3.992559 4.876301 4.573139 4.182309 1.637158 12 H 2.817416 3.991106 2.795878 3.085219 2.289743 13 H 2.061479 2.634621 3.015097 3.903057 3.582553 14 H 2.075953 2.574057 3.087312 2.806685 3.672368 15 H 1.848172 2.272842 0.880451 3.608975 5.686994 16 H 3.813506 4.666770 3.590997 0.880545 4.251233 11 12 13 14 15 11 H 0.000000 12 H 2.304724 0.000000 13 H 2.396076 2.468332 0.000000 14 H 2.989074 3.049819 1.757097 0.000000 15 H 5.442281 3.620581 3.763413 3.812637 0.000000 16 H 4.964673 3.806734 4.780551 3.634838 4.057307 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.658566 1.763565 0.105530 2 6 0 -0.723487 0.695881 -0.285058 3 6 0 -1.303308 -0.587749 0.083690 4 8 0 -2.338724 -0.973068 -0.439969 5 6 0 0.698681 0.995750 0.280017 6 6 0 1.759733 0.070751 -0.083722 7 8 0 2.869387 0.184597 0.416013 8 8 0 1.595091 -0.849459 -0.878927 9 8 0 -0.783622 -1.342400 0.900819 10 1 0 -2.534961 1.596257 -0.394613 11 1 0 -1.286596 2.645956 -0.253188 12 1 0 -0.653918 0.735358 -1.376169 13 1 0 1.009413 1.990591 -0.053148 14 1 0 0.635047 1.033108 1.371796 15 1 0 2.240254 -1.418068 -1.067722 16 1 0 -1.126044 -2.133311 1.081280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7635134 1.1641202 0.9402716 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.0200368184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.222278470 A.U. after 15 cycles Convg = 0.2513D-08 -V/T = 2.0062 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20661 -19.20534 -19.11503 -19.10724 -14.32848 Alpha occ. eigenvalues -- -10.31587 -10.31448 -10.23857 -10.20947 -1.17232 Alpha occ. eigenvalues -- -1.16842 -1.00783 -1.00136 -0.90556 -0.79888 Alpha occ. eigenvalues -- -0.74104 -0.69609 -0.65491 -0.54343 -0.52231 Alpha occ. eigenvalues -- -0.50251 -0.48005 -0.47627 -0.46233 -0.45416 Alpha occ. eigenvalues -- -0.43583 -0.42100 -0.39416 -0.37367 -0.36403 Alpha occ. eigenvalues -- -0.30883 -0.30228 -0.26426 -0.25461 -0.24943 Alpha virt. eigenvalues -- 0.00643 0.01927 0.06922 0.08932 0.09562 Alpha virt. eigenvalues -- 0.12083 0.14526 0.16137 0.18111 0.20065 Alpha virt. eigenvalues -- 0.23339 0.27081 0.30220 0.31389 0.34949 Alpha virt. eigenvalues -- 0.38187 0.41737 0.51560 0.55025 0.57314 Alpha virt. eigenvalues -- 0.58130 0.59073 0.59447 0.64056 0.65041 Alpha virt. eigenvalues -- 0.65675 0.68231 0.70240 0.73558 0.75049 Alpha virt. eigenvalues -- 0.79212 0.80687 0.82129 0.83957 0.84886 Alpha virt. eigenvalues -- 0.85569 0.86801 0.89480 0.91659 0.92411 Alpha virt. eigenvalues -- 0.93654 0.96731 0.97188 0.98540 1.00256 Alpha virt. eigenvalues -- 1.03805 1.06466 1.08315 1.09300 1.10346 Alpha virt. eigenvalues -- 1.12265 1.18589 1.20602 1.29990 1.35746 Alpha virt. eigenvalues -- 1.36828 1.40280 1.44503 1.46762 1.50480 Alpha virt. eigenvalues -- 1.59406 1.64377 1.65271 1.66590 1.70222 Alpha virt. eigenvalues -- 1.72808 1.77164 1.77611 1.82041 1.84751 Alpha virt. eigenvalues -- 1.85842 1.86178 1.88046 1.91038 1.91377 Alpha virt. eigenvalues -- 1.93207 1.98879 2.02524 2.04189 2.07245 Alpha virt. eigenvalues -- 2.09843 2.11700 2.17162 2.19557 2.23815 Alpha virt. eigenvalues -- 2.28609 2.32481 2.34312 2.43005 2.49717 Alpha virt. eigenvalues -- 2.52167 2.56132 2.59475 2.66241 2.67624 Alpha virt. eigenvalues -- 2.70682 2.78090 2.84022 2.87694 2.92797 Alpha virt. eigenvalues -- 2.96317 2.99524 3.11566 3.17994 3.21233 Alpha virt. eigenvalues -- 3.76727 3.91268 3.92292 4.15803 4.23726 Alpha virt. eigenvalues -- 4.31461 4.31524 4.52478 4.65194 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.720665 2 C -0.068685 3 C 0.586250 4 O -0.515657 5 C -0.370179 6 C 0.554327 7 O -0.511671 8 O -0.481600 9 O -0.483104 10 H 0.319512 11 H 0.299596 12 H 0.164243 13 H 0.183340 14 H 0.211279 15 H 0.415647 16 H 0.417367 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.101557 2 C 0.095558 3 C 0.586250 4 O -0.515657 5 C 0.024440 6 C 0.554327 7 O -0.511671 8 O -0.065953 9 O -0.065737 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1225.3737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0891 Y= -0.6336 Z= -1.4049 Tot= 1.5437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140031668 RMS 0.033746213 Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00739 0.01348 0.01376 0.01971 Eigenvalues --- 0.02000 0.03851 0.03971 0.03976 0.04166 Eigenvalues --- 0.04871 0.05134 0.05415 0.07057 0.10235 Eigenvalues --- 0.13343 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17962 0.18942 0.22042 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.26866 0.34324 0.34332 Eigenvalues --- 0.34350 0.35498 0.37472 0.37741 0.43888 Eigenvalues --- 0.43930 0.76782 0.76813 0.92047 0.92224 Eigenvalues --- 0.94236 0.943701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.098D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.127D-01. Angle between NR and scaled steps= 48.59 degrees. Angle between quadratic step and forces= 19.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03859704 RMS(Int)= 0.00124839 Iteration 2 RMS(Cart)= 0.00185952 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00003081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78174 0.00672 0.00000 0.01006 0.01006 2.79181 R2 1.93289 -0.00281 0.00000 -0.00374 -0.00374 1.92915 R3 1.93238 -0.00275 0.00000 -0.00366 -0.00366 1.92873 R4 2.75140 0.03651 0.00000 0.05312 0.05312 2.80452 R5 2.94688 -0.00878 0.00000 -0.01511 -0.01511 2.93177 R6 2.06743 0.00481 0.00000 0.00733 0.00733 2.07477 R7 2.31040 0.02205 0.00000 0.01757 0.01757 2.32797 R8 2.32003 0.13592 0.00000 0.11023 0.11023 2.43026 R9 2.74743 0.03693 0.00000 0.05352 0.05352 2.80095 R10 2.06773 0.00125 0.00000 0.00191 0.00191 2.06964 R11 2.06787 -0.00018 0.00000 -0.00027 -0.00027 2.06760 R12 2.30982 0.02067 0.00000 0.01645 0.01645 2.32627 R13 2.31925 0.14003 0.00000 0.11340 0.11340 2.43264 R14 1.66381 0.11600 0.00000 0.10733 0.10733 1.77114 R15 1.66399 0.11595 0.00000 0.10732 0.10732 1.77130 A1 1.87119 0.00061 0.00000 0.00151 0.00150 1.87269 A2 1.87730 0.00249 0.00000 0.00549 0.00549 1.88279 A3 1.85594 -0.00022 0.00000 0.00005 0.00004 1.85598 A4 1.89577 -0.00336 0.00000 -0.00820 -0.00820 1.88757 A5 1.92165 -0.00313 0.00000 -0.00646 -0.00648 1.91516 A6 1.85339 0.00852 0.00000 0.02203 0.02203 1.87542 A7 2.02745 0.00236 0.00000 0.00282 0.00277 2.03021 A8 1.88570 -0.00424 0.00000 -0.01039 -0.01035 1.87534 A9 1.87178 0.00062 0.00000 0.00246 0.00246 1.87424 A10 2.10208 -0.00824 0.00000 -0.01462 -0.01463 2.08745 A11 2.14351 -0.03881 0.00000 -0.06896 -0.06896 2.07455 A12 2.03738 0.04709 0.00000 0.08372 0.08372 2.12109 A13 2.04045 0.00015 0.00000 0.00043 0.00043 2.04087 A14 1.90021 -0.00049 0.00000 -0.00108 -0.00108 1.89913 A15 1.89132 0.00241 0.00000 0.00569 0.00569 1.89702 A16 1.87028 0.00009 0.00000 -0.00006 -0.00007 1.87022 A17 1.88996 -0.00146 0.00000 -0.00318 -0.00318 1.88678 A18 1.86426 -0.00084 0.00000 -0.00216 -0.00217 1.86209 A19 2.09555 -0.00148 0.00000 -0.00262 -0.00262 2.09293 A20 2.14270 -0.04027 0.00000 -0.07157 -0.07157 2.07113 A21 2.04489 0.04176 0.00000 0.07423 0.07423 2.11911 A22 2.12335 -0.03429 0.00000 -0.07255 -0.07255 2.05080 A23 2.12223 -0.03376 0.00000 -0.07142 -0.07142 2.05081 D1 -1.04279 0.00143 0.00000 0.00297 0.00302 -1.03977 D2 3.00239 0.00310 0.00000 0.00999 0.00997 3.01237 D3 0.98155 -0.00073 0.00000 -0.00173 -0.00176 0.97980 D4 -3.03266 0.00019 0.00000 -0.00046 -0.00041 -3.03307 D5 1.01253 0.00186 0.00000 0.00655 0.00653 1.01906 D6 -1.00831 -0.00197 0.00000 -0.00516 -0.00519 -1.01350 D7 1.11792 0.00211 0.00000 0.00496 0.00501 1.12294 D8 -2.04701 0.00497 0.00000 0.01341 0.01338 -2.03363 D9 -2.98844 -0.00311 0.00000 -0.00842 -0.00837 -2.99681 D10 0.12982 -0.00025 0.00000 0.00003 -0.00001 0.12981 D11 -0.88546 -0.00396 0.00000 -0.01126 -0.01123 -0.89668 D12 2.23280 -0.00109 0.00000 -0.00281 -0.00286 2.22994 D13 -3.08159 -0.00420 0.00000 -0.01101 -0.01101 -3.09260 D14 -0.96024 -0.00437 0.00000 -0.01167 -0.01167 -0.97190 D15 1.06126 -0.00433 0.00000 -0.01173 -0.01173 1.04953 D16 1.03809 0.00115 0.00000 0.00334 0.00335 1.04143 D17 -3.12375 0.00099 0.00000 0.00269 0.00270 -3.12105 D18 -1.10225 0.00103 0.00000 0.00263 0.00263 -1.09962 D19 -1.07235 0.00461 0.00000 0.01307 0.01306 -1.05929 D20 1.04900 0.00444 0.00000 0.01242 0.01241 1.06141 D21 3.07050 0.00449 0.00000 0.01235 0.01235 3.08285 D22 -3.08559 -0.00216 0.00000 -0.00661 -0.00673 -3.09232 D23 0.03348 -0.00003 0.00000 0.00040 0.00052 0.03400 D24 -3.03371 -0.00158 0.00000 -0.00428 -0.00426 -3.03797 D25 0.09757 0.00023 0.00000 0.00112 0.00109 0.09867 D26 1.11254 -0.00112 0.00000 -0.00310 -0.00308 1.10946 D27 -2.03936 0.00070 0.00000 0.00229 0.00227 -2.03709 D28 -0.89267 0.00054 0.00000 0.00101 0.00104 -0.89163 D29 2.23861 0.00236 0.00000 0.00641 0.00639 2.24500 D30 -3.10413 -0.00144 0.00000 -0.00432 -0.00439 -3.10852 D31 0.02743 0.00010 0.00000 0.00053 0.00060 0.02803 Item Value Threshold Converged? Maximum Force 0.140032 0.002500 NO RMS Force 0.033746 0.001667 NO Maximum Displacement 0.137582 0.010000 NO RMS Displacement 0.038280 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477360 0.000000 3 C 2.398135 1.484088 0.000000 4 O 2.886631 2.350814 1.231906 0.000000 5 C 2.477315 1.551426 2.579025 3.709471 0.000000 6 C 3.841570 2.585920 3.168559 4.281741 1.482197 7 O 4.828356 3.717656 4.294422 5.449986 2.352075 8 O 4.267548 2.816616 3.027739 3.915617 2.384256 9 O 3.351242 2.387262 1.286039 2.197375 2.809984 10 H 1.020863 2.030175 2.564859 2.582867 3.349194 11 H 1.020638 2.037151 3.275931 3.787953 2.635447 12 H 2.088308 1.097919 2.094072 2.590185 2.151810 13 H 2.675683 2.168462 3.488404 4.505814 1.095205 14 H 2.708595 2.166102 2.854169 4.040415 1.094129 15 H 5.204140 3.750126 3.833451 4.652634 3.233267 16 H 4.115673 3.235693 1.909403 2.373409 3.741663 6 7 8 9 10 6 C 0.000000 7 O 1.231009 0.000000 8 O 1.287298 2.196485 0.000000 9 O 3.039570 3.948885 2.962177 0.000000 10 H 4.590586 5.668195 4.789448 3.705680 0.000000 11 H 4.023649 4.906608 4.571321 4.204864 1.634053 12 H 2.827615 4.008237 2.734501 3.120150 2.315671 13 H 2.086629 2.663076 3.050177 3.882626 3.575844 14 H 2.098077 2.600148 3.126695 2.761011 3.659792 15 H 1.910462 2.372064 0.937246 3.596925 5.712066 16 H 3.835457 4.680056 3.579182 0.937334 4.324253 11 12 13 14 15 11 H 0.000000 12 H 2.336365 0.000000 13 H 2.396181 2.469403 0.000000 14 H 2.981311 3.051806 1.756381 0.000000 15 H 5.494988 3.619341 3.835590 3.887592 0.000000 16 H 5.028075 3.876433 4.817540 3.650478 4.068491 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.667298 1.764564 0.108759 2 6 0 -0.723802 0.700828 -0.292331 3 6 0 -1.312596 -0.607109 0.088642 4 8 0 -2.356973 -0.983084 -0.445693 5 6 0 0.686925 1.011231 0.273727 6 6 0 1.776764 0.074243 -0.088506 7 8 0 2.891652 0.204426 0.416924 8 8 0 1.526991 -0.868182 -0.929093 9 8 0 -0.705738 -1.330334 0.961892 10 1 0 -2.545671 1.592094 -0.382031 11 1 0 -1.309002 2.651587 -0.246932 12 1 0 -0.649802 0.722066 -1.387547 13 1 0 0.991723 2.007411 -0.064204 14 1 0 0.624931 1.055002 1.365220 15 1 0 2.220110 -1.467619 -1.125795 16 1 0 -1.072411 -2.170258 1.158548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6851578 1.1562231 0.9387137 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.2390079039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.275525047 A.U. after 12 cycles Convg = 0.9410D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.052160617 RMS 0.013123092 Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00739 0.01348 0.01376 0.02024 Eigenvalues --- 0.02041 0.03843 0.03971 0.03976 0.04234 Eigenvalues --- 0.04829 0.05124 0.05403 0.07035 0.10248 Eigenvalues --- 0.13350 0.15421 0.16000 0.16000 0.16001 Eigenvalues --- 0.17820 0.18861 0.22035 0.24456 0.24999 Eigenvalues --- 0.25000 0.26835 0.27889 0.34324 0.34332 Eigenvalues --- 0.34353 0.35517 0.37251 0.37706 0.43888 Eigenvalues --- 0.43930 0.71670 0.76798 0.84288 0.92134 Eigenvalues --- 0.94303 1.019061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.61263 -0.61263 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.10575436 RMS(Int)= 0.00316930 Iteration 2 RMS(Cart)= 0.00546002 RMS(Int)= 0.00010692 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00010674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79181 0.00205 0.00218 -0.00039 0.00179 2.79359 R2 1.92915 -0.00121 -0.00081 -0.00034 -0.00115 1.92800 R3 1.92873 -0.00116 -0.00079 -0.00030 -0.00109 1.92764 R4 2.80452 0.01954 0.01148 0.01083 0.02231 2.82683 R5 2.93177 -0.00658 -0.00326 -0.00750 -0.01076 2.92101 R6 2.07477 0.00220 0.00158 0.00093 0.00252 2.07728 R7 2.32797 -0.01399 0.00380 -0.01277 -0.00897 2.31900 R8 2.43026 0.04920 0.02382 0.00311 0.02693 2.45719 R9 2.80095 0.01855 0.01157 0.00905 0.02062 2.82156 R10 2.06964 0.00082 0.00041 0.00065 0.00106 2.07070 R11 2.06760 -0.00008 -0.00006 -0.00003 -0.00008 2.06752 R12 2.32627 -0.01437 0.00356 -0.01271 -0.00915 2.31712 R13 2.43264 0.05216 0.02451 0.00411 0.02862 2.46126 R14 1.77114 0.03585 0.02320 -0.00159 0.02160 1.79274 R15 1.77130 0.03594 0.02319 -0.00152 0.02168 1.79298 A1 1.87269 0.00076 0.00032 0.00308 0.00339 1.87608 A2 1.88279 0.00140 0.00119 0.00295 0.00413 1.88692 A3 1.85598 -0.00007 0.00001 0.00273 0.00271 1.85869 A4 1.88757 -0.00367 -0.00177 -0.01694 -0.01881 1.86876 A5 1.91516 -0.00201 -0.00140 -0.00526 -0.00698 1.90819 A6 1.87542 0.00687 0.00476 0.03505 0.03975 1.91517 A7 2.03021 0.00209 0.00060 -0.00634 -0.00598 2.02424 A8 1.87534 -0.00332 -0.00224 -0.01336 -0.01536 1.85998 A9 1.87424 0.00065 0.00053 0.01102 0.01137 1.88561 A10 2.08745 0.00559 -0.00316 0.01939 0.01592 2.10337 A11 2.07455 -0.01857 -0.01490 -0.01142 -0.02664 2.04791 A12 2.12109 0.01302 0.01809 -0.00739 0.01040 2.13149 A13 2.04087 0.00124 0.00009 0.00336 0.00344 2.04431 A14 1.89913 -0.00008 -0.00023 -0.00029 -0.00051 1.89862 A15 1.89702 0.00168 0.00123 0.00727 0.00849 1.90551 A16 1.87022 -0.00114 -0.00001 -0.00784 -0.00785 1.86236 A17 1.88678 -0.00143 -0.00069 -0.00127 -0.00200 1.88478 A18 1.86209 -0.00045 -0.00047 -0.00191 -0.00239 1.85970 A19 2.09293 0.00917 -0.00057 0.02206 0.02133 2.11426 A20 2.07113 -0.02047 -0.01547 -0.01471 -0.03035 2.04078 A21 2.11911 0.01131 0.01604 -0.00721 0.00867 2.12778 A22 2.05080 -0.02817 -0.01568 -0.05689 -0.07257 1.97823 A23 2.05081 -0.02756 -0.01543 -0.05540 -0.07084 1.97997 D1 -1.03977 0.00135 0.00065 0.02268 0.02352 -1.01625 D2 3.01237 0.00269 0.00215 0.04637 0.04854 3.06091 D3 0.97980 -0.00085 -0.00038 0.01655 0.01599 0.99579 D4 -3.03307 0.00037 -0.00009 0.01657 0.01665 -3.01642 D5 1.01906 0.00171 0.00141 0.04026 0.04167 1.06073 D6 -1.01350 -0.00182 -0.00112 0.01044 0.00913 -1.00438 D7 1.12294 0.00160 0.00108 -0.00027 0.00079 1.12373 D8 -2.03363 0.00418 0.00289 0.04344 0.04632 -1.98731 D9 -2.99681 -0.00255 -0.00181 -0.02574 -0.02750 -3.02432 D10 0.12981 0.00003 -0.00000 0.01798 0.01802 0.14783 D11 -0.89668 -0.00285 -0.00243 -0.02574 -0.02820 -0.92488 D12 2.22994 -0.00027 -0.00062 0.01797 0.01733 2.24726 D13 -3.09260 -0.00314 -0.00238 0.10474 0.10237 -2.99022 D14 -0.97190 -0.00383 -0.00252 0.09650 0.09398 -0.87793 D15 1.04953 -0.00350 -0.00254 0.09802 0.09548 1.14501 D16 1.04143 0.00188 0.00072 0.13662 0.13735 1.17879 D17 -3.12105 0.00119 0.00058 0.12838 0.12895 -2.99210 D18 -1.09962 0.00153 0.00057 0.12990 0.13045 -0.96916 D19 -1.05929 0.00431 0.00282 0.14969 0.15253 -0.90675 D20 1.06141 0.00362 0.00268 0.14144 0.14413 1.20554 D21 3.08285 0.00395 0.00267 0.14297 0.14563 -3.05470 D22 -3.09232 -0.00233 -0.00146 -0.03168 -0.03311 -3.12543 D23 0.03400 0.00023 0.00011 0.01315 0.01324 0.04724 D24 -3.03797 -0.00116 -0.00092 -0.00574 -0.00668 -3.04464 D25 0.09867 0.00064 0.00024 0.02626 0.02653 0.12520 D26 1.10946 -0.00100 -0.00067 -0.00142 -0.00210 1.10736 D27 -2.03709 0.00080 0.00049 0.03058 0.03110 -2.00599 D28 -0.89163 0.00079 0.00022 0.00534 0.00553 -0.88611 D29 2.24500 0.00259 0.00138 0.03734 0.03873 2.28373 D30 -3.10852 -0.00152 -0.00095 -0.02137 -0.02225 -3.13077 D31 0.02803 0.00031 0.00013 0.01122 0.01127 0.03930 Item Value Threshold Converged? Maximum Force 0.052161 0.002500 NO RMS Force 0.013123 0.001667 NO Maximum Displacement 0.444223 0.010000 NO RMS Displacement 0.105962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478306 0.000000 3 C 2.391963 1.495896 0.000000 4 O 2.888011 2.368077 1.227160 0.000000 5 C 2.467287 1.545732 2.579303 3.712756 0.000000 6 C 3.840977 2.592988 3.242545 4.347102 1.493106 7 O 4.836938 3.726703 4.351238 5.499675 2.371978 8 O 4.238879 2.800536 3.150139 4.019757 2.384767 9 O 3.322309 2.390583 1.300290 2.212179 2.786324 10 H 1.020255 2.032971 2.544211 2.571231 3.343398 11 H 1.020062 2.040470 3.275551 3.789532 2.647513 12 H 2.119195 1.099250 2.093776 2.608386 2.156361 13 H 2.622119 2.163495 3.487919 4.516605 1.095766 14 H 2.748924 2.167348 2.803382 3.994862 1.094084 15 H 5.186438 3.747373 3.984450 4.799562 3.223911 16 H 4.066418 3.229332 1.890151 2.336883 3.732324 6 7 8 9 10 6 C 0.000000 7 O 1.226165 0.000000 8 O 1.302442 2.210946 0.000000 9 O 3.153921 4.031194 3.210784 0.000000 10 H 4.594972 5.678221 4.762236 3.670709 0.000000 11 H 4.008541 4.911124 4.496284 4.186874 1.634763 12 H 2.781314 3.972915 2.597749 3.123977 2.360307 13 H 2.090614 2.679972 3.037694 3.848606 3.549728 14 H 2.106052 2.622884 3.142054 2.629891 3.681428 15 H 1.890917 2.333035 0.948678 3.885553 5.702996 16 H 3.982448 4.805910 3.875876 0.948806 4.254040 11 12 13 14 15 11 H 0.000000 12 H 2.372313 0.000000 13 H 2.366695 2.531182 0.000000 14 H 3.071831 3.058549 1.755230 0.000000 15 H 5.419909 3.500402 3.807361 3.888870 0.000000 16 H 4.992867 3.867600 4.796629 3.535097 4.437392 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.606626 1.784082 -0.084086 2 6 0 0.686462 0.690084 0.292552 3 6 0 1.362662 -0.595335 -0.065438 4 8 0 2.400312 -0.931241 0.497031 5 6 0 -0.693121 0.934212 -0.360470 6 6 0 -1.813884 0.042883 0.062365 7 8 0 -2.911933 0.104213 -0.479860 8 8 0 -1.578146 -0.773265 1.049626 9 8 0 0.825799 -1.309540 -1.010130 10 1 0 2.480455 1.637639 0.421778 11 1 0 1.215412 2.660554 0.261276 12 1 0 0.549641 0.679164 1.383199 13 1 0 -1.008806 1.961113 -0.144783 14 1 0 -0.594313 0.860311 -1.447574 15 1 0 -2.320548 -1.321325 1.269756 16 1 0 1.290803 -2.118438 -1.182426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6779062 1.1080405 0.9333093 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.2919161194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.286459415 A.U. after 16 cycles Convg = 0.4692D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039733397 RMS 0.009435672 Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00299 0.00734 0.01350 0.01389 0.02031 Eigenvalues --- 0.02257 0.03832 0.03961 0.03976 0.04447 Eigenvalues --- 0.04773 0.04972 0.05378 0.07005 0.10255 Eigenvalues --- 0.13109 0.14085 0.16000 0.16001 0.16010 Eigenvalues --- 0.17993 0.18603 0.22159 0.23384 0.24995 Eigenvalues --- 0.25000 0.26786 0.28014 0.34319 0.34329 Eigenvalues --- 0.34358 0.35502 0.36515 0.37764 0.43889 Eigenvalues --- 0.43931 0.61149 0.76798 0.83429 0.92135 Eigenvalues --- 0.94303 1.026551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.57522 -0.10026 -0.47496 Cosine: 0.952 > 0.840 Length: 0.724 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.14185221 RMS(Int)= 0.00594291 Iteration 2 RMS(Cart)= 0.01073929 RMS(Int)= 0.00041606 Iteration 3 RMS(Cart)= 0.00003931 RMS(Int)= 0.00041520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79359 0.00013 0.00480 -0.00526 -0.00047 2.79312 R2 1.92800 -0.00067 -0.00201 -0.00001 -0.00202 1.92598 R3 1.92764 -0.00066 -0.00195 -0.00001 -0.00196 1.92567 R4 2.82683 0.01359 0.03143 0.01663 0.04806 2.87489 R5 2.92101 -0.00529 -0.01103 -0.01515 -0.02619 2.89482 R6 2.07728 0.00127 0.00407 0.00044 0.00451 2.08179 R7 2.31900 -0.01198 0.00263 -0.02409 -0.02146 2.29753 R8 2.45719 0.03722 0.05601 0.00692 0.06293 2.52012 R9 2.82156 0.01167 0.03078 0.00974 0.04052 2.86208 R10 2.07070 0.00075 0.00125 0.00167 0.00292 2.07362 R11 2.06752 -0.00039 -0.00014 -0.00125 -0.00139 2.06613 R12 2.31712 -0.01251 0.00210 -0.02431 -0.02221 2.29491 R13 2.46126 0.03973 0.05806 0.00908 0.06714 2.52840 R14 1.79274 0.02482 0.05235 -0.00486 0.04749 1.84023 R15 1.79298 0.02484 0.05238 -0.00480 0.04757 1.84056 A1 1.87608 0.00080 0.00220 0.00723 0.00936 1.88544 A2 1.88692 0.00121 0.00411 0.00661 0.01066 1.89757 A3 1.85869 -0.00026 0.00131 0.00311 0.00426 1.86295 A4 1.86876 -0.00125 -0.01215 -0.01664 -0.02920 1.83956 A5 1.90819 -0.00062 -0.00586 -0.00065 -0.00822 1.89996 A6 1.91517 0.00372 0.02752 0.04601 0.07296 1.98813 A7 2.02424 -0.00067 -0.00175 -0.02294 -0.02551 1.99872 A8 1.85998 -0.00197 -0.01136 -0.02308 -0.03338 1.82660 A9 1.88561 0.00110 0.00637 0.02120 0.02619 1.91180 A10 2.10337 0.00435 0.00182 0.03445 0.03589 2.13926 A11 2.04791 -0.01266 -0.03969 -0.01573 -0.05582 1.99209 A12 2.13149 0.00832 0.03777 -0.01704 0.02034 2.15183 A13 2.04431 -0.00138 0.00180 -0.00738 -0.00556 2.03875 A14 1.89862 0.00031 -0.00067 0.00536 0.00466 1.90328 A15 1.90551 0.00236 0.00627 0.01591 0.02214 1.92765 A16 1.86236 0.00059 -0.00376 0.00195 -0.00181 1.86055 A17 1.88478 -0.00114 -0.00220 -0.01207 -0.01428 1.87050 A18 1.85970 -0.00077 -0.00199 -0.00406 -0.00620 1.85349 A19 2.11426 0.00691 0.00910 0.03905 0.04784 2.16210 A20 2.04078 -0.01400 -0.04248 -0.02103 -0.06382 1.97696 A21 2.12778 0.00710 0.03322 -0.01661 0.01630 2.14408 A22 1.97823 -0.01835 -0.06291 -0.08192 -0.14483 1.83340 A23 1.97997 -0.01787 -0.06165 -0.07905 -0.14070 1.83928 D1 -1.01625 0.00050 0.01235 0.04764 0.06062 -0.95563 D2 3.06091 0.00256 0.02696 0.08748 0.11476 -3.10752 D3 0.99579 -0.00061 0.00691 0.03486 0.04096 1.03675 D4 -3.01642 -0.00021 0.00774 0.03709 0.04538 -2.97105 D5 1.06073 0.00185 0.02235 0.07693 0.09951 1.16025 D6 -1.00438 -0.00131 0.00230 0.02431 0.02571 -0.97867 D7 1.12373 0.00142 0.00234 0.01773 0.02010 1.14382 D8 -1.98731 0.00099 0.02724 -0.04274 -0.01585 -2.00316 D9 -3.02432 -0.00080 -0.01635 -0.01136 -0.02740 -3.05171 D10 0.14783 -0.00124 0.00856 -0.07184 -0.06334 0.08449 D11 -0.92488 -0.00127 -0.01780 -0.01574 -0.03332 -0.95820 D12 2.24726 -0.00171 0.00711 -0.07622 -0.06926 2.17800 D13 -2.99022 -0.00300 0.04430 -0.25376 -0.20943 3.08353 D14 -0.87793 -0.00295 0.04006 -0.25207 -0.21202 -1.08994 D15 1.14501 -0.00241 0.04074 -0.24526 -0.20445 0.94056 D16 1.17879 -0.00040 0.06654 -0.21519 -0.14880 1.02999 D17 -2.99210 -0.00034 0.06230 -0.21350 -0.15139 3.13969 D18 -0.96916 0.00020 0.06299 -0.20668 -0.14383 -1.11299 D19 -0.90675 0.00176 0.07756 -0.18632 -0.10862 -1.01538 D20 1.20554 0.00181 0.07332 -0.18463 -0.11122 1.09433 D21 -3.05470 0.00236 0.07401 -0.17782 -0.10365 3.12483 D22 -3.12543 -0.00072 -0.01837 0.01091 -0.00800 -3.13344 D23 0.04724 -0.00109 0.00649 -0.05157 -0.04452 0.00272 D24 -3.04464 -0.00015 -0.00484 0.02425 0.01957 -3.02507 D25 0.12520 -0.00071 0.01303 -0.03122 -0.01835 0.10685 D26 1.10736 -0.00009 -0.00221 0.02066 0.01864 1.12600 D27 -2.00599 -0.00065 0.01566 -0.03481 -0.01928 -2.02527 D28 -0.88611 0.00105 0.00303 0.03013 0.03329 -0.85282 D29 2.28373 0.00050 0.02090 -0.02534 -0.00463 2.27910 D30 -3.13077 -0.00020 -0.01229 0.01844 0.00566 -3.12511 D31 0.03930 -0.00076 0.00559 -0.03846 -0.03238 0.00692 Item Value Threshold Converged? Maximum Force 0.039733 0.002500 NO RMS Force 0.009436 0.001667 NO Maximum Displacement 0.549838 0.010000 NO RMS Displacement 0.145444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478058 0.000000 3 C 2.386057 1.521325 0.000000 4 O 2.909879 2.405005 1.215803 0.000000 5 C 2.448492 1.531874 2.568129 3.706962 0.000000 6 C 3.848343 2.594901 3.149330 4.272195 1.514547 7 O 4.854021 3.732642 4.258625 5.410422 2.412314 8 O 4.201647 2.741118 2.911254 3.800912 2.384375 9 O 3.318503 2.398381 1.333591 2.244226 2.710395 10 H 1.019186 2.038581 2.505718 2.568302 3.329690 11 H 1.019023 2.046950 3.279156 3.805546 2.684709 12 H 2.172149 1.101637 2.091924 2.637206 2.165413 13 H 2.701238 2.155927 3.495741 4.536801 1.097310 14 H 2.652676 2.170761 2.861754 4.033095 1.093348 15 H 5.163356 3.709909 3.770741 4.610100 3.198294 16 H 4.022122 3.212295 1.848299 2.260613 3.680579 6 7 8 9 10 6 C 0.000000 7 O 1.214414 0.000000 8 O 1.337970 2.242229 0.000000 9 O 2.884100 3.753553 2.781346 0.000000 10 H 4.609609 5.694766 4.725575 3.648535 0.000000 11 H 4.120558 5.045713 4.585941 4.194397 1.635665 12 H 2.845927 4.027628 2.626812 3.098081 2.444883 13 H 2.108941 2.735903 3.050455 3.796916 3.632183 14 H 2.113541 2.654013 3.141696 2.678967 3.587401 15 H 1.847957 2.250890 0.973809 3.430212 5.695911 16 H 3.750517 4.563098 3.444130 0.973981 4.163156 11 12 13 14 15 11 H 0.000000 12 H 2.435317 0.000000 13 H 2.505975 2.503305 0.000000 14 H 2.998705 3.076186 1.751808 0.000000 15 H 5.529460 3.569230 3.788680 3.849983 0.000000 16 H 4.963712 3.808890 4.763306 3.617154 3.968293 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.719719 1.714953 0.130805 2 6 0 -0.734824 0.723262 -0.350012 3 6 0 -1.284420 -0.630380 0.074283 4 8 0 -2.317353 -1.087540 -0.375419 5 6 0 0.638327 1.064255 0.237200 6 6 0 1.772395 0.111611 -0.079365 7 8 0 2.880541 0.191590 0.410961 8 8 0 1.431837 -0.844524 -0.951139 9 8 0 -0.532035 -1.267228 0.972507 10 1 0 -2.633361 1.457668 -0.240412 11 1 0 -1.487705 2.624829 -0.265051 12 1 0 -0.661464 0.662732 -1.447536 13 1 0 0.948020 2.052186 -0.126356 14 1 0 0.578815 1.144815 1.325951 15 1 0 2.232461 -1.389140 -1.054574 16 1 0 -0.991524 -2.108628 1.144426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6981337 1.1841266 0.9588459 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.9605125513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.294921493 A.U. after 16 cycles Convg = 0.5788D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014561164 RMS 0.003596082 Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.28D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00337 0.00735 0.01351 0.01393 0.02015 Eigenvalues --- 0.02359 0.03812 0.03968 0.03976 0.04637 Eigenvalues --- 0.04812 0.05129 0.05329 0.07010 0.10302 Eigenvalues --- 0.13185 0.14806 0.16000 0.16001 0.16081 Eigenvalues --- 0.17674 0.18131 0.22137 0.24388 0.25000 Eigenvalues --- 0.25087 0.26802 0.29542 0.34279 0.34327 Eigenvalues --- 0.34352 0.34935 0.35746 0.37730 0.43891 Eigenvalues --- 0.43937 0.58597 0.76798 0.83412 0.92140 Eigenvalues --- 0.94303 1.027241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.646 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83735 0.16265 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.16218846 RMS(Int)= 0.00611231 Iteration 2 RMS(Cart)= 0.01129773 RMS(Int)= 0.00005314 Iteration 3 RMS(Cart)= 0.00003383 RMS(Int)= 0.00004756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79312 -0.00243 0.00003 -0.00363 -0.00361 2.78952 R2 1.92598 0.00033 0.00013 -0.00027 -0.00015 1.92583 R3 1.92567 0.00047 0.00012 -0.00015 -0.00003 1.92564 R4 2.87489 0.00690 -0.00298 0.02208 0.01910 2.89399 R5 2.89482 0.00121 0.00162 -0.00764 -0.00602 2.88880 R6 2.08179 0.00017 -0.00028 0.00140 0.00112 2.08292 R7 2.29753 -0.00441 0.00133 -0.00964 -0.00831 2.28923 R8 2.52012 0.01250 -0.00390 0.02599 0.02209 2.54221 R9 2.86208 0.00392 -0.00251 0.01587 0.01336 2.87544 R10 2.07362 0.00066 -0.00018 0.00177 0.00159 2.07521 R11 2.06613 0.00020 0.00009 -0.00050 -0.00042 2.06571 R12 2.29491 -0.00500 0.00138 -0.01017 -0.00879 2.28612 R13 2.52840 0.01456 -0.00416 0.02829 0.02413 2.55252 R14 1.84023 0.00305 -0.00294 0.01646 0.01352 1.85375 R15 1.84056 0.00300 -0.00295 0.01646 0.01351 1.85406 A1 1.88544 0.00025 -0.00058 0.00421 0.00362 1.88907 A2 1.89757 0.00145 -0.00066 0.00716 0.00649 1.90406 A3 1.86295 -0.00067 -0.00026 -0.00013 -0.00041 1.86254 A4 1.83956 -0.00353 0.00181 -0.01316 -0.01132 1.82824 A5 1.89996 0.00043 0.00051 -0.00257 -0.00198 1.89798 A6 1.98813 -0.00034 -0.00452 0.01202 0.00753 1.99567 A7 1.99872 0.00440 0.00158 0.00110 0.00269 2.00141 A8 1.82660 0.00131 0.00207 -0.00089 0.00114 1.82774 A9 1.91180 -0.00212 -0.00162 0.00354 0.00198 1.91379 A10 2.13926 -0.00189 -0.00222 0.01009 0.00777 2.14703 A11 1.99209 0.00586 0.00346 -0.00905 -0.00568 1.98641 A12 2.15183 -0.00395 -0.00126 -0.00093 -0.00228 2.14955 A13 2.03875 0.00563 0.00034 0.00563 0.00595 2.04470 A14 1.90328 0.00012 -0.00029 0.00088 0.00061 1.90389 A15 1.92765 -0.00374 -0.00137 0.00320 0.00179 1.92944 A16 1.86055 -0.00424 0.00011 -0.01036 -0.01024 1.85031 A17 1.87050 0.00122 0.00089 0.00387 0.00472 1.87522 A18 1.85349 0.00064 0.00038 -0.00460 -0.00420 1.84929 A19 2.16210 -0.00085 -0.00297 0.01551 0.01242 2.17452 A20 1.97696 0.00471 0.00396 -0.01333 -0.00950 1.96746 A21 2.14408 -0.00382 -0.00101 -0.00193 -0.00306 2.14102 A22 1.83340 0.00448 0.00898 -0.03519 -0.02621 1.80719 A23 1.83928 0.00422 0.00872 -0.03431 -0.02559 1.81369 D1 -0.95563 0.00146 -0.00376 0.02581 0.02206 -0.93357 D2 -3.10752 -0.00194 -0.00711 0.03368 0.02654 -3.08098 D3 1.03675 0.00072 -0.00254 0.02274 0.02024 1.05699 D4 -2.97105 0.00137 -0.00281 0.02000 0.01718 -2.95387 D5 1.16025 -0.00204 -0.00617 0.02786 0.02166 1.18190 D6 -0.97867 0.00062 -0.00159 0.01693 0.01536 -0.96331 D7 1.14382 -0.00147 -0.00125 0.00306 0.00181 1.14563 D8 -2.00316 0.00218 0.00098 0.02704 0.02806 -1.97509 D9 -3.05171 -0.00080 0.00170 -0.00846 -0.00679 -3.05850 D10 0.08449 0.00284 0.00393 0.01552 0.01947 0.10396 D11 -0.95820 -0.00006 0.00207 -0.00406 -0.00203 -0.96023 D12 2.17800 0.00359 0.00429 0.01992 0.02423 2.20223 D13 3.08353 0.00361 0.01298 0.18078 0.19376 -3.00589 D14 -1.08994 0.00205 0.01314 0.17173 0.18487 -0.90508 D15 0.94056 0.00076 0.01267 0.16850 0.18116 1.12172 D16 1.02999 0.00502 0.00922 0.19851 0.20775 1.23774 D17 3.13969 0.00346 0.00938 0.18946 0.19886 -2.94463 D18 -1.11299 0.00218 0.00891 0.18623 0.19515 -0.91784 D19 -1.01538 0.00205 0.00673 0.19648 0.20321 -0.81217 D20 1.09433 0.00049 0.00689 0.18743 0.19431 1.28864 D21 3.12483 -0.00079 0.00642 0.18420 0.19060 -2.96775 D22 -3.13344 -0.00222 0.00050 -0.02516 -0.02459 3.12515 D23 0.00272 0.00146 0.00276 -0.00095 0.00174 0.00446 D24 -3.02507 -0.00004 -0.00121 0.01830 0.01703 -3.00804 D25 0.10685 0.00355 0.00114 0.04565 0.04682 0.15366 D26 1.12600 -0.00063 -0.00116 0.02151 0.02031 1.14631 D27 -2.02527 0.00295 0.00120 0.04886 0.05010 -1.97517 D28 -0.85282 0.00005 -0.00206 0.02982 0.02773 -0.82509 D29 2.27910 0.00363 0.00029 0.05717 0.05752 2.33662 D30 -3.12511 -0.00193 -0.00035 -0.01963 -0.01985 3.13823 D31 0.00692 0.00163 0.00201 0.00751 0.00938 0.01630 Item Value Threshold Converged? Maximum Force 0.014561 0.002500 NO RMS Force 0.003596 0.001667 NO Maximum Displacement 0.684605 0.010000 NO RMS Displacement 0.164235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476150 0.000000 3 C 2.382322 1.531435 0.000000 4 O 2.909396 2.415465 1.211408 0.000000 5 C 2.442606 1.528689 2.576171 3.712227 0.000000 6 C 3.848888 2.602941 3.275806 4.377491 1.521618 7 O 4.861774 3.737964 4.353918 5.491439 2.422589 8 O 4.190745 2.750762 3.161320 4.018289 2.393308 9 O 3.307472 2.412196 1.345279 2.249464 2.720725 10 H 1.019106 2.039387 2.489679 2.557059 3.325196 11 H 1.019006 2.049765 3.280242 3.803680 2.694311 12 H 2.176073 1.102233 2.101937 2.652430 2.164518 13 H 2.611277 2.154207 3.497434 4.541968 1.098153 14 H 2.730578 2.169079 2.786472 3.967667 1.093127 15 H 5.158921 3.724247 4.032933 4.855975 3.202794 16 H 3.999113 3.221210 1.845884 2.244722 3.696421 6 7 8 9 10 6 C 0.000000 7 O 1.209764 0.000000 8 O 1.350737 2.247718 0.000000 9 O 3.115144 3.935661 3.230695 0.000000 10 H 4.616944 5.705088 4.726697 3.625855 0.000000 11 H 4.075640 5.021339 4.476882 4.194699 1.635337 12 H 2.775740 3.969340 2.471355 3.121669 2.459608 13 H 2.107908 2.747211 3.034282 3.788745 3.570236 14 H 2.123060 2.664902 3.172234 2.528525 3.636869 15 H 1.845921 2.234531 0.980963 3.912910 5.707079 16 H 4.002425 4.779662 3.942387 0.981129 4.120182 11 12 13 14 15 11 H 0.000000 12 H 2.440647 0.000000 13 H 2.435323 2.579762 0.000000 14 H 3.134380 3.070926 1.749538 0.000000 15 H 5.417088 3.426776 3.766612 3.873777 0.000000 16 H 4.951230 3.828643 4.760295 3.475778 4.539842 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.616187 1.764903 -0.100023 2 6 0 0.674368 0.707760 0.317642 3 6 0 1.375299 -0.604578 -0.045343 4 8 0 2.398762 -0.975241 0.486297 5 6 0 -0.662458 0.933733 -0.388560 6 6 0 -1.831334 0.059442 0.041165 7 8 0 -2.906764 0.029984 -0.512108 8 8 0 -1.555212 -0.678786 1.138101 9 8 0 0.763817 -1.293912 -1.025487 10 1 0 2.520568 1.574081 0.329232 11 1 0 1.298811 2.659525 0.270514 12 1 0 0.512926 0.647284 1.406309 13 1 0 -0.983923 1.971021 -0.225358 14 1 0 -0.549051 0.820869 -1.469915 15 1 0 -2.385259 -1.177747 1.294144 16 1 0 1.332544 -2.083851 -1.148615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6571318 1.1014727 0.9414795 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.5578526798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.296311177 A.U. after 16 cycles Convg = 0.3232D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008132164 RMS 0.002016497 Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.21D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00575 0.00731 0.01330 0.01539 0.02009 Eigenvalues --- 0.02933 0.03951 0.03976 0.03998 0.04574 Eigenvalues --- 0.04947 0.05090 0.05365 0.07043 0.10355 Eigenvalues --- 0.13714 0.15434 0.16000 0.16002 0.16386 Eigenvalues --- 0.17846 0.18485 0.22497 0.23528 0.25002 Eigenvalues --- 0.25065 0.26773 0.29308 0.34290 0.34331 Eigenvalues --- 0.34371 0.35221 0.35755 0.37785 0.43891 Eigenvalues --- 0.43936 0.54067 0.76798 0.83312 0.92148 Eigenvalues --- 0.94303 1.027611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.70752 0.10225 0.16309 0.12258 -0.09543 Cosine: 0.885 > 0.670 Length: 1.112 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03463689 RMS(Int)= 0.00041444 Iteration 2 RMS(Cart)= 0.00066893 RMS(Int)= 0.00006569 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78952 -0.00130 0.00206 -0.00402 -0.00196 2.78756 R2 1.92583 0.00028 0.00010 0.00038 0.00048 1.92632 R3 1.92564 0.00031 0.00006 0.00049 0.00055 1.92619 R4 2.89399 -0.00021 -0.01027 0.00773 -0.00254 2.89146 R5 2.88880 0.00084 0.00559 -0.00157 0.00403 2.89283 R6 2.08292 -0.00077 -0.00056 -0.00107 -0.00162 2.08130 R7 2.28923 -0.00003 0.00843 -0.00686 0.00157 2.29080 R8 2.54221 0.00517 -0.00864 0.00867 0.00003 2.54224 R9 2.87544 -0.00216 -0.00707 0.00179 -0.00528 2.87016 R10 2.07521 0.00028 -0.00087 0.00122 0.00036 2.07556 R11 2.06571 -0.00013 0.00036 -0.00038 -0.00002 2.06569 R12 2.28612 -0.00030 0.00861 -0.00716 0.00145 2.28757 R13 2.55252 0.00701 -0.00978 0.01091 0.00112 2.55365 R14 1.85375 -0.00282 -0.00333 -0.00170 -0.00504 1.84872 R15 1.85406 -0.00293 -0.00335 -0.00178 -0.00513 1.84894 A1 1.88907 0.00029 -0.00279 0.00321 0.00044 1.88951 A2 1.90406 0.00051 -0.00351 0.00507 0.00158 1.90564 A3 1.86254 -0.00042 -0.00076 -0.00139 -0.00210 1.86044 A4 1.82824 0.00171 0.00859 0.00220 0.01084 1.83908 A5 1.89798 0.00066 0.00172 0.00312 0.00512 1.90309 A6 1.99567 -0.00167 -0.01506 -0.00190 -0.01683 1.97884 A7 2.00141 -0.00157 0.00449 -0.00302 0.00154 2.00295 A8 1.82774 0.00032 0.00545 -0.00291 0.00238 1.83012 A9 1.91379 0.00044 -0.00564 0.00206 -0.00336 1.91043 A10 2.14703 -0.00079 -0.01093 0.00586 -0.00516 2.14187 A11 1.98641 0.00299 0.00642 0.00432 0.01065 1.99705 A12 2.14955 -0.00220 0.00450 -0.01071 -0.00630 2.14324 A13 2.04470 -0.00125 -0.00074 -0.00084 -0.00157 2.04313 A14 1.90389 0.00003 -0.00115 0.00080 -0.00035 1.90354 A15 1.92944 0.00027 -0.00442 0.00124 -0.00317 1.92627 A16 1.85031 0.00096 0.00355 0.00045 0.00399 1.85431 A17 1.87522 0.00027 0.00109 0.00024 0.00134 1.87656 A18 1.84929 -0.00018 0.00227 -0.00211 0.00018 1.84948 A19 2.17452 -0.00082 -0.01356 0.00794 -0.00567 2.16885 A20 1.96746 0.00318 0.00891 0.00277 0.01164 1.97910 A21 2.14102 -0.00236 0.00464 -0.01109 -0.00649 2.13453 A22 1.80719 0.00813 0.03026 0.01121 0.04147 1.84866 A23 1.81369 0.00780 0.02936 0.01037 0.03972 1.85341 D1 -0.93357 -0.00041 -0.01833 0.01606 -0.00234 -0.93591 D2 -3.08098 0.00010 -0.02996 0.01671 -0.01334 -3.09432 D3 1.05699 0.00019 -0.01431 0.01298 -0.00121 1.05578 D4 -2.95387 -0.00035 -0.01415 0.01327 -0.00093 -2.95480 D5 1.18190 0.00016 -0.02577 0.01391 -0.01192 1.16998 D6 -0.96331 0.00025 -0.01013 0.01018 0.00020 -0.96311 D7 1.14563 -0.00123 -0.00389 -0.03655 -0.04038 1.10525 D8 -1.97509 -0.00116 -0.00517 -0.00885 -0.01402 -1.98911 D9 -3.05850 -0.00013 0.00714 -0.03291 -0.02577 -3.08427 D10 0.10396 -0.00006 0.00586 -0.00521 0.00059 0.10455 D11 -0.96023 -0.00027 0.00663 -0.03407 -0.02742 -0.98765 D12 2.20223 -0.00020 0.00535 -0.00637 -0.00106 2.20117 D13 -3.00589 0.00030 -0.02066 -0.02150 -0.04217 -3.04806 D14 -0.90508 0.00072 -0.01740 -0.02087 -0.03826 -0.94334 D15 1.12172 0.00068 -0.01780 -0.02224 -0.04005 1.08167 D16 1.23774 -0.00136 -0.03587 -0.02456 -0.06041 1.17733 D17 -2.94463 -0.00094 -0.03261 -0.02393 -0.05650 -3.00114 D18 -0.91784 -0.00098 -0.03301 -0.02530 -0.05829 -0.97613 D19 -0.81217 -0.00106 -0.04166 -0.02037 -0.06206 -0.87423 D20 1.28864 -0.00064 -0.03840 -0.01973 -0.05816 1.23048 D21 -2.96775 -0.00068 -0.03881 -0.02111 -0.05994 -3.02769 D22 3.12515 -0.00003 0.00897 -0.02035 -0.01147 3.11369 D23 0.00446 0.00002 0.00765 0.00717 0.01490 0.01937 D24 -3.00804 0.00018 -0.00893 0.00973 0.00081 -3.00723 D25 0.15366 0.00015 -0.01082 0.03099 0.02016 0.17382 D26 1.14631 0.00021 -0.00972 0.00889 -0.00082 1.14549 D27 -1.97517 0.00018 -0.01161 0.03016 0.01852 -1.95664 D28 -0.82509 -0.00015 -0.01449 0.01098 -0.00349 -0.82858 D29 2.33662 -0.00018 -0.01638 0.03225 0.01586 2.35247 D30 3.13823 0.00004 0.00491 -0.01319 -0.00833 3.12990 D31 0.01630 -0.00000 0.00317 0.00736 0.01058 0.02688 Item Value Threshold Converged? Maximum Force 0.008132 0.002500 NO RMS Force 0.002016 0.001667 NO Maximum Displacement 0.110572 0.010000 NO RMS Displacement 0.034745 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475113 0.000000 3 C 2.390343 1.530093 0.000000 4 O 2.898019 2.411621 1.212238 0.000000 5 C 2.447988 1.530819 2.578105 3.713809 0.000000 6 C 3.851702 2.601126 3.242496 4.358420 1.518822 7 O 4.862060 3.735506 4.326762 5.476404 2.417145 8 O 4.208386 2.763828 3.123245 4.003185 2.400581 9 O 3.328096 2.419335 1.345294 2.246361 2.735873 10 H 1.019363 2.038967 2.502039 2.547251 3.330401 11 H 1.019298 2.050157 3.286921 3.795827 2.695793 12 H 2.162947 1.101375 2.102017 2.658499 2.163283 13 H 2.634952 2.155955 3.502497 4.542804 1.098342 14 H 2.715815 2.168660 2.810431 3.982744 1.093118 15 H 5.177955 3.737012 3.988076 4.828184 3.223573 16 H 4.032014 3.241433 1.871161 2.276267 3.711392 6 7 8 9 10 6 C 0.000000 7 O 1.210532 0.000000 8 O 1.351332 2.244924 0.000000 9 O 3.067846 3.896951 3.160505 0.000000 10 H 4.617032 5.703948 4.740764 3.647427 0.000000 11 H 4.090161 5.030412 4.511719 4.213300 1.634496 12 H 2.794113 3.984520 2.518304 3.127607 2.444361 13 H 2.108661 2.744176 3.035869 3.811743 3.586899 14 H 2.121622 2.660042 3.183065 2.586423 3.630368 15 H 1.873082 2.268179 0.978299 3.835517 5.717439 16 H 3.951979 4.729550 3.872042 0.978416 4.161704 11 12 13 14 15 11 H 0.000000 12 H 2.426302 0.000000 13 H 2.452791 2.555023 0.000000 14 H 3.105488 3.071358 1.749803 0.000000 15 H 5.456703 3.466886 3.784000 3.902344 0.000000 16 H 4.981664 3.853817 4.783690 3.524907 4.449867 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.644643 1.754450 -0.104009 2 6 0 0.688755 0.713443 0.318532 3 6 0 1.351281 -0.617082 -0.044709 4 8 0 2.390966 -0.989408 0.455242 5 6 0 -0.658383 0.966086 -0.363230 6 6 0 -1.816334 0.070370 0.041325 7 8 0 -2.896607 0.064492 -0.504901 8 8 0 -1.546737 -0.702265 1.116709 9 8 0 0.714869 -1.311400 -1.005291 10 1 0 2.548479 1.549390 0.320409 11 1 0 1.345648 2.654871 0.268566 12 1 0 0.545170 0.668864 1.409597 13 1 0 -0.978766 1.995652 -0.154178 14 1 0 -0.553798 0.898350 -1.449223 15 1 0 -2.359629 -1.219567 1.286045 16 1 0 1.248560 -2.116959 -1.158738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6523460 1.1146640 0.9423105 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9145684861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.296946631 A.U. after 12 cycles Convg = 0.6794D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004615555 RMS 0.000915957 Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.88D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00590 0.00733 0.01203 0.01595 0.02024 Eigenvalues --- 0.03136 0.03954 0.03975 0.03983 0.04571 Eigenvalues --- 0.04815 0.05211 0.05509 0.07054 0.10338 Eigenvalues --- 0.13705 0.15699 0.15999 0.16002 0.16671 Eigenvalues --- 0.18017 0.18440 0.22701 0.24272 0.25002 Eigenvalues --- 0.25131 0.26794 0.32690 0.34324 0.34340 Eigenvalues --- 0.34410 0.35290 0.37542 0.39279 0.43897 Eigenvalues --- 0.43969 0.55587 0.76799 0.78009 0.92086 Eigenvalues --- 0.94302 1.028031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.608 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04728 -0.08549 0.06015 -0.02193 Cosine: 0.994 > 0.710 Length: 1.030 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01957835 RMS(Int)= 0.00024122 Iteration 2 RMS(Cart)= 0.00027898 RMS(Int)= 0.00004318 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78756 -0.00133 0.00003 -0.00490 -0.00486 2.78270 R2 1.92632 -0.00001 -0.00002 0.00007 0.00006 1.92637 R3 1.92619 -0.00003 -0.00002 0.00005 0.00004 1.92623 R4 2.89146 -0.00075 0.00020 0.00015 0.00036 2.89181 R5 2.89283 -0.00033 -0.00015 -0.00066 -0.00081 2.89202 R6 2.08130 0.00001 -0.00002 -0.00006 -0.00008 2.08121 R7 2.29080 -0.00068 -0.00008 -0.00137 -0.00145 2.28934 R8 2.54224 0.00326 0.00054 0.00661 0.00715 2.54939 R9 2.87016 -0.00161 0.00013 -0.00351 -0.00338 2.86677 R10 2.07556 0.00002 0.00002 0.00034 0.00036 2.07592 R11 2.06569 0.00001 -0.00002 0.00009 0.00008 2.06577 R12 2.28757 -0.00085 -0.00008 -0.00165 -0.00174 2.28584 R13 2.55365 0.00462 0.00060 0.00867 0.00927 2.56292 R14 1.84872 -0.00189 0.00029 -0.00189 -0.00161 1.84711 R15 1.84894 -0.00181 0.00029 -0.00180 -0.00151 1.84742 A1 1.88951 -0.00003 0.00009 0.00007 0.00015 1.88966 A2 1.90564 -0.00019 0.00006 -0.00012 -0.00006 1.90558 A3 1.86044 0.00009 0.00001 -0.00012 -0.00011 1.86032 A4 1.83908 0.00039 0.00030 0.00249 0.00279 1.84188 A5 1.90309 0.00040 0.00014 0.00278 0.00289 1.90598 A6 1.97884 -0.00032 0.00052 -0.00580 -0.00530 1.97354 A7 2.00295 -0.00085 -0.00059 -0.00146 -0.00207 2.00088 A8 1.83012 0.00027 -0.00066 0.00442 0.00378 1.83391 A9 1.91043 0.00006 0.00034 -0.00256 -0.00225 1.90818 A10 2.14187 0.00001 0.00025 -0.00015 -0.00010 2.14177 A11 1.99705 -0.00105 -0.00050 -0.00091 -0.00161 1.99544 A12 2.14324 0.00109 0.00024 0.00266 0.00269 2.14594 A13 2.04313 -0.00092 -0.00042 -0.00228 -0.00270 2.04043 A14 1.90354 0.00026 0.00006 0.00125 0.00131 1.90484 A15 1.92627 0.00015 0.00027 -0.00201 -0.00174 1.92453 A16 1.85431 0.00030 0.00054 -0.00155 -0.00101 1.85330 A17 1.87656 0.00032 -0.00043 0.00349 0.00306 1.87962 A18 1.84948 -0.00004 0.00003 0.00148 0.00151 1.85099 A19 2.16885 0.00014 0.00031 0.00066 0.00093 2.16978 A20 1.97910 -0.00118 -0.00049 -0.00224 -0.00276 1.97634 A21 2.13453 0.00106 0.00017 0.00220 0.00234 2.13687 A22 1.84866 0.00010 -0.00021 0.00723 0.00702 1.85568 A23 1.85341 0.00025 -0.00023 0.00784 0.00761 1.86102 D1 -0.93591 -0.00026 0.00038 0.00821 0.00861 -0.92730 D2 -3.09432 0.00029 0.00087 0.00691 0.00779 -3.08653 D3 1.05578 0.00014 0.00007 0.01212 0.01217 1.06795 D4 -2.95480 -0.00025 0.00030 0.00838 0.00869 -2.94610 D5 1.16998 0.00031 0.00079 0.00708 0.00787 1.17785 D6 -0.96311 0.00015 -0.00001 0.01229 0.01225 -0.95086 D7 1.10525 0.00014 -0.00154 -0.00512 -0.00666 1.09859 D8 -1.98911 -0.00103 -0.00208 -0.04220 -0.04428 -2.03339 D9 -3.08427 0.00042 -0.00156 -0.00078 -0.00234 -3.08661 D10 0.10455 -0.00075 -0.00211 -0.03786 -0.03995 0.06460 D11 -0.98765 0.00019 -0.00195 -0.00176 -0.00373 -0.99137 D12 2.20117 -0.00098 -0.00249 -0.03884 -0.04134 2.15984 D13 -3.04806 -0.00010 -0.01399 0.01857 0.00458 -3.04348 D14 -0.94334 -0.00013 -0.01352 0.01591 0.00238 -0.94095 D15 1.08167 0.00006 -0.01330 0.01729 0.00399 1.08566 D16 1.17733 -0.00034 -0.01406 0.01436 0.00031 1.17764 D17 -3.00114 -0.00037 -0.01359 0.01170 -0.00189 -3.00302 D18 -0.97613 -0.00018 -0.01337 0.01309 -0.00028 -0.97641 D19 -0.87423 -0.00018 -0.01308 0.01147 -0.00161 -0.87584 D20 1.23048 -0.00022 -0.01261 0.00881 -0.00380 1.22668 D21 -3.02769 -0.00002 -0.01239 0.01019 -0.00220 -3.02989 D22 3.11369 0.00057 0.00022 0.01770 0.01794 3.13163 D23 0.01937 -0.00057 -0.00034 -0.01933 -0.01969 -0.00032 D24 -3.00723 0.00064 -0.00018 0.03737 0.03719 -2.97004 D25 0.17382 -0.00013 -0.00124 0.01967 0.01843 0.19225 D26 1.14549 0.00066 -0.00041 0.03847 0.03807 1.18356 D27 -1.95664 -0.00010 -0.00146 0.02077 0.01931 -1.93733 D28 -0.82858 0.00042 -0.00049 0.03593 0.03543 -0.79315 D29 2.35247 -0.00035 -0.00155 0.01822 0.01667 2.36914 D30 3.12990 0.00037 0.00049 0.00840 0.00889 3.13878 D31 0.02688 -0.00036 -0.00057 -0.00887 -0.00944 0.01745 Item Value Threshold Converged? Maximum Force 0.004616 0.002500 NO RMS Force 0.000916 0.001667 YES Maximum Displacement 0.083280 0.010000 NO RMS Displacement 0.019554 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472541 0.000000 3 C 2.391011 1.530282 0.000000 4 O 2.896411 2.411074 1.211469 0.000000 5 C 2.448074 1.530389 2.576194 3.711510 0.000000 6 C 3.847752 2.597084 3.236342 4.352070 1.517032 7 O 4.859530 3.729424 4.305818 5.455724 2.415314 8 O 4.199550 2.758629 3.125613 4.003234 2.400875 9 O 3.351567 2.421341 1.349079 2.250712 2.730297 10 H 1.019393 2.036833 2.499294 2.542116 3.329993 11 H 1.019317 2.047860 3.286574 3.791902 2.700016 12 H 2.156980 1.101330 2.105078 2.662880 2.161221 13 H 2.636488 2.156680 3.502130 4.542417 1.098531 14 H 2.717345 2.167054 2.806512 3.977620 1.093159 15 H 5.169352 3.730326 3.981177 4.817717 3.226268 16 H 4.059913 3.246290 1.878986 2.289215 3.705630 6 7 8 9 10 6 C 0.000000 7 O 1.209613 0.000000 8 O 1.356240 2.249942 0.000000 9 O 3.037007 3.841903 3.134967 0.000000 10 H 4.611858 5.698436 4.730346 3.667130 0.000000 11 H 4.088748 5.039136 4.497657 4.232828 1.634467 12 H 2.788139 3.982249 2.503617 3.118237 2.442011 13 H 2.106480 2.755228 3.028225 3.809680 3.590152 14 H 2.122372 2.651426 3.190911 2.592840 3.628972 15 H 1.881470 2.281255 0.977448 3.794382 5.704986 16 H 3.919861 4.666995 3.846372 0.977615 4.188350 11 12 13 14 15 11 H 0.000000 12 H 2.415287 0.000000 13 H 2.459676 2.552440 0.000000 14 H 3.113815 3.069065 1.750986 0.000000 15 H 5.446083 3.452386 3.783501 3.911474 0.000000 16 H 5.005178 3.849104 4.781746 3.527947 4.403225 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.656369 1.749230 -0.111852 2 6 0 0.696088 0.715273 0.309063 3 6 0 1.347274 -0.621020 -0.054314 4 8 0 2.386785 -0.998686 0.440097 5 6 0 -0.651356 0.973744 -0.368931 6 6 0 -1.809501 0.085340 0.044381 7 8 0 -2.879861 0.054387 -0.518233 8 8 0 -1.541122 -0.668886 1.139142 9 8 0 0.672253 -1.335108 -0.978672 10 1 0 2.561186 1.533860 0.305383 11 1 0 1.367323 2.649580 0.268712 12 1 0 0.553662 0.677100 1.400478 13 1 0 -0.967210 2.005137 -0.161001 14 1 0 -0.548754 0.902114 -1.454905 15 1 0 -2.346727 -1.193590 1.315465 16 1 0 1.186469 -2.152478 -1.131052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6435712 1.1222986 0.9465756 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2251061079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.297112913 A.U. after 12 cycles Convg = 0.5076D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001402908 RMS 0.000460737 Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.11D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00502 0.00647 0.00798 0.01679 0.02054 Eigenvalues --- 0.03830 0.03957 0.03976 0.04555 0.04608 Eigenvalues --- 0.04778 0.05318 0.05503 0.07043 0.10310 Eigenvalues --- 0.13882 0.15941 0.15989 0.16004 0.17832 Eigenvalues --- 0.18014 0.19004 0.22691 0.24156 0.25019 Eigenvalues --- 0.25141 0.27041 0.31781 0.34323 0.34341 Eigenvalues --- 0.34393 0.35804 0.37512 0.40002 0.43896 Eigenvalues --- 0.43963 0.61614 0.73772 0.76804 0.92105 Eigenvalues --- 0.94303 1.030381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.416 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18288 0.08276 -0.40169 0.12190 0.25046 DIIS coeff's: -0.23631 Cosine: 0.528 > 0.500 Length: 1.532 GDIIS step was calculated using 6 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02266918 RMS(Int)= 0.00035412 Iteration 2 RMS(Cart)= 0.00045590 RMS(Int)= 0.00009082 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78270 0.00030 -0.00049 -0.00245 -0.00294 2.77975 R2 1.92637 -0.00003 -0.00008 0.00012 0.00004 1.92641 R3 1.92623 -0.00010 -0.00007 -0.00005 -0.00013 1.92611 R4 2.89181 -0.00086 0.00139 -0.00268 -0.00130 2.89052 R5 2.89202 0.00027 -0.00043 0.00112 0.00069 2.89271 R6 2.08121 0.00002 -0.00007 0.00013 0.00007 2.08128 R7 2.28934 -0.00030 -0.00053 -0.00118 -0.00171 2.28763 R8 2.54939 0.00007 0.00378 0.00158 0.00537 2.55476 R9 2.86677 -0.00053 0.00046 -0.00376 -0.00330 2.86347 R10 2.07592 0.00005 0.00015 0.00037 0.00052 2.07645 R11 2.06577 -0.00014 0.00007 -0.00050 -0.00044 2.06534 R12 2.28584 -0.00031 -0.00058 -0.00138 -0.00197 2.28387 R13 2.56292 0.00093 0.00452 0.00329 0.00782 2.57074 R14 1.84711 -0.00140 0.00096 -0.00374 -0.00278 1.84433 R15 1.84742 -0.00132 0.00097 -0.00358 -0.00261 1.84482 A1 1.88966 0.00001 0.00032 0.00023 0.00053 1.89019 A2 1.90558 0.00003 0.00035 0.00065 0.00099 1.90657 A3 1.86032 0.00002 0.00006 0.00022 0.00024 1.86057 A4 1.84188 0.00036 0.00090 0.00245 0.00326 1.84513 A5 1.90598 -0.00015 0.00063 0.00219 0.00243 1.90842 A6 1.97354 0.00020 0.00189 -0.00290 -0.00111 1.97243 A7 2.00088 -0.00025 -0.00139 -0.00052 -0.00215 1.99873 A8 1.83391 -0.00032 -0.00199 0.00077 -0.00096 1.83294 A9 1.90818 0.00017 0.00075 -0.00206 -0.00156 1.90662 A10 2.14177 0.00045 0.00081 0.00044 0.00124 2.14301 A11 1.99544 -0.00089 -0.00220 -0.00106 -0.00327 1.99218 A12 2.14594 0.00043 0.00130 0.00061 0.00190 2.14784 A13 2.04043 -0.00014 -0.00083 -0.00031 -0.00114 2.03929 A14 1.90484 -0.00029 -0.00012 -0.00072 -0.00084 1.90400 A15 1.92453 0.00037 0.00029 -0.00005 0.00024 1.92477 A16 1.85330 0.00040 0.00044 0.00104 0.00147 1.85477 A17 1.87962 -0.00032 0.00000 -0.00016 -0.00019 1.87943 A18 1.85099 -0.00001 0.00042 0.00029 0.00068 1.85167 A19 2.16978 0.00049 0.00134 0.00104 0.00236 2.17214 A20 1.97634 -0.00072 -0.00239 -0.00117 -0.00357 1.97277 A21 2.13687 0.00022 0.00094 0.00001 0.00093 2.13780 A22 1.85568 -0.00133 0.00077 -0.00386 -0.00310 1.85258 A23 1.86102 -0.00112 0.00068 -0.00196 -0.00129 1.85974 D1 -0.92730 0.00005 0.00265 0.01357 0.01642 -0.91088 D2 -3.08653 0.00022 0.00412 0.01148 0.01564 -3.07089 D3 1.06795 -0.00002 0.00235 0.01450 0.01664 1.08459 D4 -2.94610 0.00000 0.00230 0.01284 0.01531 -2.93080 D5 1.17785 0.00018 0.00376 0.01074 0.01453 1.19238 D6 -0.95086 -0.00007 0.00200 0.01376 0.01553 -0.93533 D7 1.09859 -0.00054 -0.01229 -0.03242 -0.04475 1.05384 D8 -2.03339 0.00006 -0.00447 -0.03113 -0.03560 -2.06899 D9 -3.08661 -0.00063 -0.01246 -0.02829 -0.04072 -3.12733 D10 0.06460 -0.00003 -0.00464 -0.02701 -0.03158 0.03302 D11 -0.99137 -0.00079 -0.01388 -0.03062 -0.04456 -1.03593 D12 2.15984 -0.00019 -0.00606 -0.02934 -0.03541 2.12443 D13 -3.04348 -0.00028 -0.00957 0.00021 -0.00934 -3.05281 D14 -0.94095 -0.00008 -0.00967 0.00080 -0.00886 -0.94981 D15 1.08566 -0.00005 -0.00910 0.00071 -0.00839 1.07727 D16 1.17764 -0.00047 -0.00969 -0.00412 -0.01382 1.16381 D17 -3.00302 -0.00026 -0.00980 -0.00353 -0.01335 -3.01637 D18 -0.97641 -0.00024 -0.00922 -0.00363 -0.01288 -0.98929 D19 -0.87584 -0.00002 -0.00685 -0.00332 -0.01015 -0.88599 D20 1.22668 0.00018 -0.00695 -0.00273 -0.00967 1.21701 D21 -3.02989 0.00021 -0.00638 -0.00282 -0.00920 -3.03909 D22 3.13163 -0.00021 -0.00413 0.00040 -0.00367 3.12796 D23 -0.00032 0.00039 0.00388 0.00169 0.00551 0.00519 D24 -2.97004 -0.00007 0.00285 0.03230 0.03512 -2.93492 D25 0.19225 0.00032 0.00888 0.03819 0.04711 0.23936 D26 1.18356 0.00009 0.00322 0.03263 0.03582 1.21939 D27 -1.93733 0.00047 0.00926 0.03852 0.04782 -1.88952 D28 -0.79315 0.00006 0.00261 0.03187 0.03444 -0.75871 D29 2.36914 0.00044 0.00865 0.03776 0.04643 2.41557 D30 3.13878 -0.00019 -0.00322 -0.00323 -0.00636 3.13243 D31 0.01745 0.00019 0.00293 0.00252 0.00535 0.02279 Item Value Threshold Converged? Maximum Force 0.001403 0.002500 YES RMS Force 0.000461 0.001667 YES Maximum Displacement 0.105350 0.010000 NO RMS Displacement 0.022670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470982 0.000000 3 C 2.392183 1.529596 0.000000 4 O 2.879463 2.410490 1.210563 0.000000 5 C 2.449231 1.530755 2.574146 3.710038 0.000000 6 C 3.846368 2.594998 3.224296 4.353284 1.515283 7 O 4.858524 3.725095 4.280837 5.441897 2.414308 8 O 4.196024 2.758803 3.135418 4.035439 2.399929 9 O 3.369268 2.420529 1.351919 2.253624 2.722803 10 H 1.019413 2.035849 2.494280 2.516026 3.330625 11 H 1.019251 2.047120 3.286172 3.774850 2.709096 12 H 2.154864 1.101365 2.103766 2.677157 2.160415 13 H 2.641879 2.156584 3.501091 4.540847 1.098808 14 H 2.715530 2.167377 2.809657 3.970987 1.092928 15 H 5.163999 3.727424 3.981903 4.844107 3.222870 16 H 4.072131 3.244102 1.879582 2.291864 3.697053 6 7 8 9 10 6 C 0.000000 7 O 1.208573 0.000000 8 O 1.360377 2.253308 0.000000 9 O 2.996229 3.780398 3.120359 0.000000 10 H 4.609666 5.694320 4.728656 3.677662 0.000000 11 H 4.096887 5.056338 4.488666 4.248267 1.634579 12 H 2.788615 3.985067 2.492958 3.104955 2.446023 13 H 2.106285 2.768854 3.009203 3.805792 3.597469 14 H 2.120535 2.641454 3.203653 2.606309 3.623918 15 H 1.881899 2.282479 0.975976 3.764009 5.700758 16 H 3.883107 4.603949 3.841741 0.976234 4.193555 11 12 13 14 15 11 H 0.000000 12 H 2.408624 0.000000 13 H 2.474514 2.547108 0.000000 14 H 3.120451 3.068802 1.751473 0.000000 15 H 5.438424 3.442792 3.766237 3.919642 0.000000 16 H 5.015379 3.838913 4.776294 3.534840 4.382122 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.673043 1.735574 -0.124968 2 6 0 0.703854 0.714894 0.302438 3 6 0 1.338109 -0.631837 -0.049272 4 8 0 2.394676 -0.999547 0.413243 5 6 0 -0.642949 0.979144 -0.375428 6 6 0 -1.802027 0.094846 0.037653 7 8 0 -2.860811 0.039972 -0.542533 8 8 0 -1.550956 -0.617796 1.168905 9 8 0 0.627492 -1.362629 -0.937331 10 1 0 2.579503 1.506201 0.281135 11 1 0 1.401353 2.639071 0.260712 12 1 0 0.561383 0.686855 1.394189 13 1 0 -0.954004 2.012054 -0.166327 14 1 0 -0.541121 0.907331 -1.461230 15 1 0 -2.356801 -1.139250 1.345619 16 1 0 1.133253 -2.183575 -1.089930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6493279 1.1259222 0.9495113 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5677127229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.297280715 A.U. after 12 cycles Convg = 0.6123D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001786596 RMS 0.000413649 Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.50D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00158 0.00635 0.00767 0.01716 0.02069 Eigenvalues --- 0.03941 0.03975 0.03991 0.04559 0.04631 Eigenvalues --- 0.05112 0.05313 0.05597 0.07065 0.10299 Eigenvalues --- 0.13901 0.15934 0.15990 0.16003 0.17723 Eigenvalues --- 0.18388 0.18637 0.22686 0.24727 0.25024 Eigenvalues --- 0.25221 0.26920 0.33570 0.34318 0.34343 Eigenvalues --- 0.34416 0.36347 0.38207 0.39407 0.43895 Eigenvalues --- 0.43951 0.68521 0.76797 0.91788 0.94303 Eigenvalues --- 1.01164 1.077691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.12295 -0.59321 -0.29800 -0.21575 0.03578 DIIS coeff's: 0.01267 -0.08677 0.02233 Cosine: 0.903 > 0.500 Length: 0.902 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07120121 RMS(Int)= 0.00330300 Iteration 2 RMS(Cart)= 0.00452715 RMS(Int)= 0.00004714 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00004630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77975 0.00078 -0.00653 0.00053 -0.00600 2.77375 R2 1.92641 -0.00011 0.00009 -0.00029 -0.00020 1.92621 R3 1.92611 -0.00011 -0.00008 -0.00040 -0.00048 1.92562 R4 2.89052 -0.00033 0.00119 -0.00261 -0.00142 2.88909 R5 2.89271 0.00034 -0.00053 0.00343 0.00290 2.89560 R6 2.08128 0.00020 -0.00010 0.00103 0.00094 2.08222 R7 2.28763 0.00058 -0.00454 0.00113 -0.00341 2.28422 R8 2.55476 -0.00179 0.01271 0.00109 0.01380 2.56856 R9 2.86347 0.00041 -0.00428 -0.00135 -0.00564 2.85784 R10 2.07645 -0.00004 0.00106 0.00017 0.00123 2.07768 R11 2.06534 -0.00005 -0.00053 -0.00050 -0.00103 2.06431 R12 2.28387 0.00059 -0.00504 0.00088 -0.00416 2.27971 R13 2.57074 -0.00148 0.01713 0.00341 0.02054 2.59128 R14 1.84433 -0.00005 -0.00347 -0.00173 -0.00520 1.83913 R15 1.84482 -0.00001 -0.00324 -0.00152 -0.00476 1.84006 A1 1.89019 -0.00008 0.00151 -0.00051 0.00098 1.89117 A2 1.90657 -0.00007 0.00224 0.00019 0.00242 1.90899 A3 1.86057 0.00011 0.00012 0.00155 0.00163 1.86220 A4 1.84513 0.00002 0.00493 0.00274 0.00764 1.85278 A5 1.90842 -0.00034 0.00469 0.00006 0.00459 1.91301 A6 1.97243 0.00041 -0.00199 0.00197 -0.00006 1.97237 A7 1.99873 0.00025 -0.00488 0.00161 -0.00341 1.99532 A8 1.83294 -0.00030 -0.00099 -0.00219 -0.00311 1.82983 A9 1.90662 -0.00001 -0.00166 -0.00392 -0.00571 1.90091 A10 2.14301 0.00056 0.00348 0.00146 0.00487 2.14788 A11 1.99218 -0.00006 -0.00521 0.00016 -0.00512 1.98705 A12 2.14784 -0.00049 0.00192 -0.00145 0.00040 2.14824 A13 2.03929 0.00023 -0.00306 0.00194 -0.00112 2.03817 A14 1.90400 -0.00035 -0.00010 -0.00525 -0.00535 1.89865 A15 1.92477 0.00017 0.00021 0.00108 0.00129 1.92606 A16 1.85477 0.00014 0.00128 0.00108 0.00235 1.85712 A17 1.87943 -0.00025 0.00099 0.00076 0.00174 1.88117 A18 1.85167 0.00004 0.00112 0.00029 0.00139 1.85307 A19 2.17214 0.00055 0.00593 0.00213 0.00801 2.18014 A20 1.97277 -0.00004 -0.00659 -0.00011 -0.00676 1.96601 A21 2.13780 -0.00051 0.00047 -0.00218 -0.00176 2.13604 A22 1.85258 -0.00091 -0.00113 -0.00267 -0.00380 1.84878 A23 1.85974 -0.00075 0.00113 0.00008 0.00121 1.86095 D1 -0.91088 0.00017 0.02739 0.02388 0.05137 -0.85952 D2 -3.07089 0.00004 0.02787 0.02023 0.04811 -3.02279 D3 1.08459 0.00003 0.02837 0.02387 0.05216 1.13675 D4 -2.93080 0.00012 0.02529 0.02222 0.04759 -2.88321 D5 1.19238 -0.00000 0.02576 0.01858 0.04433 1.23670 D6 -0.93533 -0.00002 0.02626 0.02222 0.04838 -0.88694 D7 1.05384 -0.00009 -0.06213 -0.05613 -0.11828 0.93556 D8 -2.06899 -0.00013 -0.06437 -0.06620 -0.13057 -2.19956 D9 -3.12733 -0.00035 -0.05606 -0.05320 -0.10925 3.04660 D10 0.03302 -0.00038 -0.05829 -0.06326 -0.12154 -0.08852 D11 -1.03593 -0.00042 -0.06168 -0.05862 -0.12032 -1.15624 D12 2.12443 -0.00046 -0.06392 -0.06869 -0.13260 1.99183 D13 -3.05281 -0.00018 -0.01873 0.00234 -0.01639 -3.06921 D14 -0.94981 -0.00011 -0.01926 0.00097 -0.01829 -0.96810 D15 1.07727 -0.00017 -0.01786 -0.00112 -0.01899 1.05828 D16 1.16381 -0.00013 -0.02497 -0.00224 -0.02720 1.13662 D17 -3.01637 -0.00006 -0.02549 -0.00361 -0.02909 -3.04546 D18 -0.98929 -0.00012 -0.02410 -0.00570 -0.02979 -1.01908 D19 -0.88599 0.00010 -0.01947 0.00224 -0.01723 -0.90322 D20 1.21701 0.00017 -0.01999 0.00087 -0.01912 1.19789 D21 -3.03909 0.00011 -0.01860 -0.00122 -0.01982 -3.05891 D22 3.12796 0.00016 -0.00006 0.01171 0.01168 3.13964 D23 0.00519 0.00011 -0.00222 0.00158 -0.00067 0.00452 D24 -2.93492 0.00012 0.06028 0.06207 0.12232 -2.81260 D25 0.23936 0.00016 0.06882 0.06780 0.13665 0.37601 D26 1.21939 0.00032 0.06143 0.06678 0.12819 1.34757 D27 -1.88952 0.00035 0.06997 0.07250 0.14251 -1.74700 D28 -0.75871 0.00031 0.05913 0.06559 0.12468 -0.63403 D29 2.41557 0.00035 0.06768 0.07131 0.13901 2.55457 D30 3.13243 -0.00001 -0.00572 -0.00305 -0.00868 3.12375 D31 0.02279 0.00000 0.00264 0.00246 0.00502 0.02781 Item Value Threshold Converged? Maximum Force 0.001787 0.002500 YES RMS Force 0.000414 0.001667 YES Maximum Displacement 0.314063 0.010000 NO RMS Displacement 0.071091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467808 0.000000 3 C 2.395968 1.528843 0.000000 4 O 2.839373 2.411414 1.208757 0.000000 5 C 2.451904 1.532287 2.571974 3.706906 0.000000 6 C 3.844735 2.592880 3.204032 4.363358 1.512301 7 O 4.854973 3.712323 4.210998 5.395042 2.414686 8 O 4.199571 2.776429 3.198137 4.156624 2.400868 9 O 3.432079 2.421839 1.359221 2.258828 2.716382 10 H 1.019305 2.033662 2.477961 2.449963 3.331135 11 H 1.018996 2.045804 3.284608 3.732481 2.735031 12 H 2.152411 1.101861 2.101064 2.719398 2.157908 13 H 2.650033 2.154458 3.498793 4.536078 1.099460 14 H 2.712019 2.169252 2.820571 3.952167 1.092383 15 H 5.162635 3.735213 4.015857 4.945213 3.219749 16 H 4.125537 3.244131 1.884912 2.299021 3.687455 6 7 8 9 10 6 C 0.000000 7 O 1.206371 0.000000 8 O 1.371245 2.260028 0.000000 9 O 2.895325 3.608277 3.093487 0.000000 10 H 4.605992 5.678741 4.744189 3.713718 0.000000 11 H 4.118954 5.106019 4.468145 4.301436 1.635281 12 H 2.788531 3.990687 2.475286 3.055316 2.462811 13 H 2.105956 2.818784 2.950930 3.805672 3.611723 14 H 2.118830 2.614530 3.242050 2.672127 3.608958 15 H 1.886777 2.286141 0.973225 3.688411 5.708153 16 H 3.792503 4.423897 3.843264 0.973715 4.221191 11 12 13 14 15 11 H 0.000000 12 H 2.392291 0.000000 13 H 2.510619 2.532325 0.000000 14 H 3.143113 3.068155 1.752476 0.000000 15 H 5.423485 3.427429 3.719411 3.947217 0.000000 16 H 5.058827 3.799507 4.772795 3.582227 4.331490 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.718846 1.701310 -0.159406 2 6 0 0.727200 0.713119 0.281703 3 6 0 1.321987 -0.658455 -0.038257 4 8 0 2.417578 -1.005770 0.336101 5 6 0 -0.616180 0.993101 -0.400092 6 6 0 -1.784086 0.126039 0.013737 7 8 0 -2.798368 -0.016239 -0.623695 8 8 0 -1.601360 -0.454410 1.242559 9 8 0 0.509421 -1.448347 -0.788783 10 1 0 2.628336 1.432046 0.213830 11 1 0 1.493908 2.609452 0.244368 12 1 0 0.579557 0.708977 1.373620 13 1 0 -0.910378 2.031370 -0.189722 14 1 0 -0.514159 0.919673 -1.485219 15 1 0 -2.407969 -0.970336 1.416826 16 1 0 0.987087 -2.285039 -0.929863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6548930 1.1331216 0.9531279 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.9515898091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.297544690 A.U. after 13 cycles Convg = 0.5839D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007808285 RMS 0.001446261 Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 4.64D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00099 0.00662 0.00766 0.01719 0.02066 Eigenvalues --- 0.03949 0.03975 0.04003 0.04532 0.04597 Eigenvalues --- 0.05113 0.05389 0.05609 0.07040 0.10279 Eigenvalues --- 0.13900 0.15941 0.15994 0.16004 0.17754 Eigenvalues --- 0.18440 0.18704 0.22693 0.24765 0.25039 Eigenvalues --- 0.25437 0.26915 0.33516 0.34321 0.34342 Eigenvalues --- 0.34419 0.36347 0.38169 0.39380 0.43896 Eigenvalues --- 0.43953 0.68530 0.76799 0.91897 0.94303 Eigenvalues --- 1.02065 1.345021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63274 -1.02559 0.46109 -0.11793 -0.04834 DIIS coeff's: 0.03776 0.22916 -0.17351 0.00462 Cosine: 0.891 > 0.410 Length: 1.387 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07890748 RMS(Int)= 0.00402197 Iteration 2 RMS(Cart)= 0.00544061 RMS(Int)= 0.00005504 Iteration 3 RMS(Cart)= 0.00001942 RMS(Int)= 0.00005368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77375 0.00141 -0.00224 -0.00175 -0.00399 2.76977 R2 1.92621 -0.00015 -0.00020 -0.00003 -0.00023 1.92597 R3 1.92562 -0.00012 -0.00033 -0.00021 -0.00053 1.92509 R4 2.88909 0.00009 -0.00149 -0.00137 -0.00286 2.88624 R5 2.89560 0.00043 0.00173 0.00204 0.00376 2.89937 R6 2.08222 0.00043 0.00065 0.00092 0.00157 2.08379 R7 2.28422 0.00232 -0.00115 0.00040 -0.00075 2.28347 R8 2.56856 -0.00682 0.00519 -0.00024 0.00495 2.57351 R9 2.85784 0.00156 -0.00275 -0.00167 -0.00442 2.85342 R10 2.07768 -0.00019 0.00042 0.00031 0.00072 2.07840 R11 2.06431 0.00008 -0.00036 -0.00050 -0.00086 2.06344 R12 2.27971 0.00229 -0.00147 -0.00015 -0.00163 2.27809 R13 2.59128 -0.00781 0.00840 0.00188 0.01028 2.60156 R14 1.83913 0.00229 -0.00309 -0.00029 -0.00338 1.83575 R15 1.84006 0.00224 -0.00286 -0.00021 -0.00307 1.83698 A1 1.89117 -0.00023 0.00005 0.00000 0.00004 1.89122 A2 1.90899 -0.00017 0.00046 0.00143 0.00188 1.91087 A3 1.86220 0.00022 0.00127 0.00158 0.00284 1.86504 A4 1.85278 -0.00047 0.00294 0.00451 0.00739 1.86016 A5 1.91301 -0.00075 0.00143 0.00018 0.00141 1.91442 A6 1.97237 0.00068 0.00235 -0.00194 0.00037 1.97274 A7 1.99532 0.00116 -0.00128 0.00121 -0.00021 1.99511 A8 1.82983 -0.00033 -0.00210 -0.00108 -0.00306 1.82677 A9 1.90091 -0.00022 -0.00285 -0.00281 -0.00580 1.89511 A10 2.14788 0.00046 0.00267 0.00175 0.00435 2.15222 A11 1.98705 0.00074 -0.00286 -0.00008 -0.00302 1.98404 A12 2.14824 -0.00120 0.00037 -0.00163 -0.00134 2.14689 A13 2.03817 0.00073 -0.00003 -0.00174 -0.00179 2.03638 A14 1.89865 -0.00048 -0.00337 -0.00535 -0.00872 1.88992 A15 1.92606 -0.00007 0.00066 0.00304 0.00370 1.92976 A16 1.85712 -0.00026 0.00043 0.00051 0.00090 1.85802 A17 1.88117 -0.00015 0.00139 0.00136 0.00272 1.88389 A18 1.85307 0.00020 0.00110 0.00251 0.00361 1.85667 A19 2.18014 0.00042 0.00400 0.00338 0.00733 2.18748 A20 1.96601 0.00025 -0.00366 -0.00338 -0.00708 1.95893 A21 2.13604 -0.00067 -0.00056 -0.00010 -0.00070 2.13534 A22 1.84878 -0.00091 -0.00339 -0.00116 -0.00455 1.84423 A23 1.86095 -0.00087 -0.00083 0.00089 0.00006 1.86101 D1 -0.85952 0.00042 0.02490 0.03332 0.05831 -0.80121 D2 -3.02279 -0.00026 0.02412 0.02893 0.05307 -2.96971 D3 1.13675 0.00009 0.02562 0.03373 0.05925 1.19600 D4 -2.88321 0.00037 0.02313 0.03067 0.05389 -2.82933 D5 1.23670 -0.00031 0.02235 0.02629 0.04865 1.28536 D6 -0.88694 0.00004 0.02385 0.03108 0.05482 -0.83212 D7 0.93556 0.00013 -0.05699 -0.07698 -0.13400 0.80156 D8 -2.19956 0.00004 -0.06499 -0.08386 -0.14885 -2.34841 D9 3.04660 -0.00043 -0.05430 -0.07286 -0.12714 2.91946 D10 -0.08852 -0.00052 -0.06230 -0.07974 -0.14200 -0.23052 D11 -1.15624 -0.00027 -0.06002 -0.07637 -0.13641 -1.29265 D12 1.99183 -0.00036 -0.06802 -0.08324 -0.15126 1.84056 D13 -3.06921 0.00017 0.00667 0.01177 0.01844 -3.05077 D14 -0.96810 -0.00005 0.00455 0.00705 0.01162 -0.95648 D15 1.05828 -0.00013 0.00428 0.00868 0.01296 1.07124 D16 1.13662 0.00053 0.00303 0.00508 0.00810 1.14472 D17 -3.04546 0.00031 0.00091 0.00036 0.00128 -3.04419 D18 -1.01908 0.00023 0.00064 0.00199 0.00262 -1.01646 D19 -0.90322 0.00038 0.00839 0.00760 0.01599 -0.88723 D20 1.19789 0.00016 0.00627 0.00289 0.00917 1.20706 D21 -3.05891 0.00008 0.00600 0.00452 0.01051 -3.04840 D22 3.13964 0.00028 0.00796 0.00942 0.01740 -3.12615 D23 0.00452 0.00018 0.00007 0.00253 0.00257 0.00709 D24 -2.81260 0.00010 0.06214 0.06962 0.13173 -2.68087 D25 0.37601 0.00015 0.06920 0.07209 0.14133 0.51734 D26 1.34757 0.00045 0.06622 0.07731 0.14350 1.49108 D27 -1.74700 0.00049 0.07328 0.07978 0.15310 -1.59390 D28 -0.63403 0.00042 0.06416 0.07356 0.13766 -0.49637 D29 2.55457 0.00047 0.07122 0.07602 0.14726 2.70183 D30 3.12375 -0.00003 -0.00411 -0.00313 -0.00713 3.11662 D31 0.02781 -0.00002 0.00284 -0.00085 0.00188 0.02969 Item Value Threshold Converged? Maximum Force 0.007808 0.002500 NO RMS Force 0.001446 0.001667 YES Maximum Displacement 0.299857 0.010000 NO RMS Displacement 0.078948 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465699 0.000000 3 C 2.399699 1.527331 0.000000 4 O 2.797786 2.412488 1.208358 0.000000 5 C 2.453062 1.534279 2.572202 3.700871 0.000000 6 C 3.841316 2.591164 3.205692 4.389589 1.509963 7 O 4.848868 3.694413 4.150231 5.348671 2.416338 8 O 4.200913 2.804256 3.311435 4.331747 2.397648 9 O 3.492787 2.420312 1.361842 2.260007 2.727046 10 H 1.019181 2.031748 2.459165 2.381563 3.329059 11 H 1.018714 2.045030 3.280897 3.688550 2.760685 12 H 2.151452 1.102692 2.097975 2.769093 2.155963 13 H 2.639210 2.150004 3.494571 4.524309 1.099843 14 H 2.722882 2.173341 2.823116 3.917555 1.091926 15 H 5.159524 3.750846 4.100356 5.101810 3.213760 16 H 4.177252 3.241474 1.886058 2.299738 3.693034 6 7 8 9 10 6 C 0.000000 7 O 1.205511 0.000000 8 O 1.376686 2.263715 0.000000 9 O 2.844021 3.478413 3.132569 0.000000 10 H 4.601510 5.656393 4.769559 3.740651 0.000000 11 H 4.129002 5.145823 4.424477 4.348266 1.636680 12 H 2.775495 3.977359 2.455497 2.990184 2.483284 13 H 2.104893 2.873762 2.878557 3.815406 3.609643 14 H 2.118476 2.592077 3.271510 2.745054 3.601684 15 H 1.887123 2.285695 0.971435 3.684857 5.724448 16 H 3.752731 4.288451 3.919823 0.972089 4.238986 11 12 13 14 15 11 H 0.000000 12 H 2.375579 0.000000 13 H 2.530798 2.526363 0.000000 14 H 3.187752 3.068382 1.754790 0.000000 15 H 5.384864 3.404226 3.662261 3.967759 0.000000 16 H 5.095943 3.745891 4.778153 3.634407 4.367487 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.739128 1.680118 -0.193499 2 6 0 0.736868 0.708416 0.253204 3 6 0 1.323619 -0.676411 -0.012724 4 8 0 2.456602 -0.983381 0.274063 5 6 0 -0.596059 0.976805 -0.457630 6 6 0 -1.776153 0.140755 -0.023593 7 8 0 -2.730677 -0.127138 -0.709431 8 8 0 -1.686904 -0.241136 1.296050 9 8 0 0.446049 -1.539502 -0.595443 10 1 0 2.649436 1.387589 0.159344 11 1 0 1.539698 2.588997 0.221163 12 1 0 0.565864 0.734755 1.342237 13 1 0 -0.875857 2.025810 -0.281686 14 1 0 -0.483942 0.865073 -1.538022 15 1 0 -2.495572 -0.747808 1.477781 16 1 0 0.916267 -2.383370 -0.703787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6586041 1.1301593 0.9500011 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6999343296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.297914686 A.U. after 13 cycles Convg = 0.6142D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010447484 RMS 0.001895157 Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 5.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00633 0.00771 0.01770 0.02062 Eigenvalues --- 0.03951 0.03966 0.03976 0.04520 0.04560 Eigenvalues --- 0.05154 0.05404 0.05639 0.07027 0.10262 Eigenvalues --- 0.13902 0.15944 0.16002 0.16072 0.18039 Eigenvalues --- 0.18375 0.18699 0.22716 0.24552 0.25075 Eigenvalues --- 0.25454 0.26885 0.33200 0.34324 0.34360 Eigenvalues --- 0.34413 0.36350 0.38093 0.39543 0.43896 Eigenvalues --- 0.43953 0.64644 0.76804 0.91872 0.94277 Eigenvalues --- 1.00376 1.084521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 4.04461 -4.44870 0.09098 1.63985 -0.17989 DIIS coeff's: -0.51166 0.28596 0.61868 -0.57122 0.03139 Cosine: 0.851 > 0.000 Length: 2.346 GDIIS step was calculated using 10 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.12790528 RMS(Int)= 0.03219575 Iteration 2 RMS(Cart)= 0.04293948 RMS(Int)= 0.00139770 Iteration 3 RMS(Cart)= 0.00197750 RMS(Int)= 0.00013546 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00013544 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76977 0.00145 0.00020 -0.00487 -0.00467 2.76510 R2 1.92597 -0.00018 -0.00048 -0.00009 -0.00056 1.92541 R3 1.92509 -0.00016 -0.00070 -0.00062 -0.00133 1.92376 R4 2.88624 0.00034 -0.00399 -0.00317 -0.00716 2.87907 R5 2.89937 0.00059 0.00406 0.00639 0.01045 2.90982 R6 2.08379 0.00043 0.00246 0.00121 0.00367 2.08745 R7 2.28347 0.00286 0.00271 0.00018 0.00290 2.28636 R8 2.57351 -0.00862 -0.00775 -0.00073 -0.00847 2.56504 R9 2.85342 0.00245 -0.00121 -0.00034 -0.00155 2.85186 R10 2.07840 -0.00034 -0.00024 -0.00014 -0.00038 2.07802 R11 2.06344 0.00012 -0.00026 -0.00110 -0.00135 2.06209 R12 2.27809 0.00264 0.00185 -0.00124 0.00061 2.27870 R13 2.60156 -0.01045 -0.00482 0.00212 -0.00270 2.59886 R14 1.83575 0.00394 -0.00071 0.00025 -0.00046 1.83529 R15 1.83698 0.00374 -0.00060 0.00009 -0.00051 1.83647 A1 1.89122 -0.00011 -0.00149 0.00348 0.00197 1.89318 A2 1.91087 -0.00021 0.00006 0.00306 0.00310 1.91397 A3 1.86504 0.00024 0.00493 0.00384 0.00872 1.87375 A4 1.86016 -0.00036 0.00462 0.00941 0.01389 1.87405 A5 1.91442 -0.00081 -0.00414 0.00222 -0.00248 1.91193 A6 1.97274 0.00071 0.00758 -0.00328 0.00411 1.97685 A7 1.99511 0.00105 0.00300 -0.00197 0.00081 1.99592 A8 1.82677 -0.00031 -0.00557 0.00033 -0.00491 1.82186 A9 1.89511 -0.00018 -0.00392 -0.00675 -0.01103 1.88408 A10 2.15222 0.00068 0.00521 0.00467 0.00958 2.16180 A11 1.98404 0.00037 -0.00170 -0.00648 -0.00848 1.97555 A12 2.14689 -0.00105 -0.00353 0.00167 -0.00215 2.14474 A13 2.03638 0.00098 -0.00240 0.00289 0.00041 2.03678 A14 1.88992 -0.00055 -0.01303 -0.00814 -0.02120 1.86873 A15 1.92976 -0.00027 0.00717 -0.00173 0.00543 1.93519 A16 1.85802 -0.00033 -0.00183 0.00212 0.00015 1.85817 A17 1.88389 -0.00015 0.00406 0.00185 0.00582 1.88971 A18 1.85667 0.00028 0.00669 0.00325 0.00995 1.86663 A19 2.18748 0.00034 0.00762 0.00390 0.01156 2.19904 A20 1.95893 0.00063 -0.00863 -0.00067 -0.00925 1.94968 A21 2.13534 -0.00096 0.00078 -0.00391 -0.00307 2.13227 A22 1.84423 -0.00041 -0.00849 0.00054 -0.00795 1.83629 A23 1.86101 -0.00073 -0.00501 -0.00041 -0.00542 1.85559 D1 -0.80121 0.00041 0.06096 0.06217 0.12329 -0.67791 D2 -2.96971 -0.00015 0.05753 0.05725 0.11490 -2.85481 D3 1.19600 0.00018 0.06171 0.06653 0.12800 1.32400 D4 -2.82933 0.00029 0.05595 0.05398 0.11006 -2.71926 D5 1.28536 -0.00027 0.05252 0.04907 0.10167 1.38702 D6 -0.83212 0.00006 0.05670 0.05834 0.11477 -0.71735 D7 0.80156 0.00023 -0.13681 -0.12702 -0.26391 0.53765 D8 -2.34841 -0.00009 -0.15864 -0.14568 -0.30439 -2.65280 D9 2.91946 -0.00039 -0.13788 -0.11877 -0.25656 2.66290 D10 -0.23052 -0.00071 -0.15971 -0.13742 -0.29704 -0.52756 D11 -1.29265 -0.00025 -0.14488 -0.12789 -0.27279 -1.56545 D12 1.84056 -0.00057 -0.16671 -0.14655 -0.31328 1.52728 D13 -3.05077 0.00017 0.06243 0.02251 0.08492 -2.96585 D14 -0.95648 -0.00003 0.04831 0.02094 0.06930 -0.88718 D15 1.07124 -0.00017 0.05277 0.01917 0.07190 1.14314 D16 1.14472 0.00052 0.05821 0.01013 0.06829 1.21301 D17 -3.04419 0.00032 0.04409 0.00857 0.05267 -2.99152 D18 -1.01646 0.00018 0.04855 0.00679 0.05527 -0.96119 D19 -0.88723 0.00040 0.06579 0.01543 0.08125 -0.80597 D20 1.20706 0.00020 0.05167 0.01387 0.06563 1.27269 D21 -3.04840 0.00007 0.05612 0.01209 0.06823 -2.98017 D22 -3.12615 0.00037 0.02657 0.01540 0.04196 -3.08419 D23 0.00709 0.00005 0.00517 -0.00317 0.00200 0.00909 D24 -2.68087 0.00008 0.13046 0.10214 0.23256 -2.44831 D25 0.51734 0.00003 0.13042 0.11573 0.24620 0.76354 D26 1.49108 0.00041 0.15031 0.10917 0.25946 1.75054 D27 -1.59390 0.00036 0.15027 0.12276 0.27310 -1.32080 D28 -0.49637 0.00032 0.14170 0.10354 0.24517 -0.25121 D29 2.70183 0.00027 0.14167 0.11713 0.25881 2.96064 D30 3.11662 0.00003 -0.00323 -0.00823 -0.01132 3.10530 D31 0.02969 -0.00007 -0.00330 0.00460 0.00116 0.03085 Item Value Threshold Converged? Maximum Force 0.010447 0.002500 NO RMS Force 0.001895 0.001667 NO Maximum Displacement 0.619183 0.010000 NO RMS Displacement 0.161399 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463227 0.000000 3 C 2.407005 1.523540 0.000000 4 O 2.736930 2.416444 1.209891 0.000000 5 C 2.453496 1.539811 2.574354 3.674692 0.000000 6 C 3.835377 2.595516 3.245686 4.452579 1.509142 7 O 4.839500 3.657172 4.062821 5.260188 2.422932 8 O 4.201387 2.885789 3.581727 4.702930 2.388343 9 O 3.578908 2.406725 1.357358 2.256011 2.784405 10 H 1.018884 2.030727 2.425146 2.279591 3.320413 11 H 1.018011 2.044458 3.269097 3.623443 2.811215 12 H 2.153624 1.104633 2.092272 2.873001 2.153982 13 H 2.589971 2.138761 3.481582 4.479740 1.099641 14 H 2.760907 2.181600 2.807847 3.814035 1.091209 15 H 5.155239 3.807850 4.328353 5.449261 3.202979 16 H 4.249320 3.227015 1.878321 2.288846 3.735496 6 7 8 9 10 6 C 0.000000 7 O 1.205834 0.000000 8 O 1.375255 2.260812 0.000000 9 O 2.856762 3.357347 3.305551 0.000000 10 H 4.599987 5.612441 4.845798 3.757059 0.000000 11 H 4.134393 5.202793 4.324769 4.394170 1.641149 12 H 2.739520 3.915495 2.466896 2.833017 2.534450 13 H 2.104148 2.971556 2.739434 3.858662 3.577779 14 H 2.121532 2.573053 3.298535 2.894781 3.590164 15 H 1.880275 2.273843 0.971193 3.804510 5.786028 16 H 3.782685 4.159347 4.165737 0.971820 4.237924 11 12 13 14 15 11 H 0.000000 12 H 2.347252 0.000000 13 H 2.552629 2.532546 0.000000 14 H 3.300435 3.067208 1.760565 0.000000 15 H 5.293497 3.392072 3.556440 3.985504 0.000000 16 H 5.125623 3.615582 4.809712 3.741138 4.572416 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.717847 1.685687 -0.224450 2 6 0 0.729687 0.697389 0.208957 3 6 0 1.361252 -0.679407 0.045451 4 8 0 2.546647 -0.894804 0.156262 5 6 0 -0.577018 0.894594 -0.581390 6 6 0 -1.781029 0.119233 -0.105280 7 8 0 -2.602296 -0.416035 -0.807451 8 8 0 -1.901289 0.156815 1.264191 9 8 0 0.451632 -1.661441 -0.179545 10 1 0 2.637879 1.382022 0.090913 11 1 0 1.524634 2.580935 0.220009 12 1 0 0.489820 0.763222 1.285220 13 1 0 -0.842186 1.959135 -0.506244 14 1 0 -0.427453 0.677991 -1.640376 15 1 0 -2.714237 -0.336249 1.462232 16 1 0 0.951704 -2.493985 -0.214680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6600079 1.1149781 0.9276137 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.1370492296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.298789136 A.U. after 15 cycles Convg = 0.4661D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008518033 RMS 0.001542768 Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00434 0.00775 0.01770 0.02191 Eigenvalues --- 0.03936 0.03972 0.03996 0.04445 0.04491 Eigenvalues --- 0.05173 0.05429 0.05669 0.06971 0.10185 Eigenvalues --- 0.13822 0.15947 0.15969 0.16013 0.18091 Eigenvalues --- 0.18619 0.18918 0.22527 0.22886 0.25117 Eigenvalues --- 0.26048 0.26748 0.32945 0.34326 0.34334 Eigenvalues --- 0.34446 0.36138 0.36699 0.39271 0.41950 Eigenvalues --- 0.43903 0.43962 0.72624 0.76808 0.92165 Eigenvalues --- 0.94346 1.029511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31187 -0.31187 Cosine: 0.983 > 0.970 Length: 1.047 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05775951 RMS(Int)= 0.00155799 Iteration 2 RMS(Cart)= 0.00199027 RMS(Int)= 0.00006821 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00006818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76510 0.00044 -0.00146 0.00343 0.00197 2.76707 R2 1.92541 -0.00027 -0.00018 -0.00063 -0.00081 1.92460 R3 1.92376 -0.00019 -0.00041 -0.00053 -0.00094 1.92282 R4 2.87907 0.00073 -0.00223 -0.00074 -0.00298 2.87610 R5 2.90982 0.00041 0.00326 0.00343 0.00669 2.91651 R6 2.08745 0.00006 0.00114 0.00062 0.00176 2.08921 R7 2.28636 0.00166 0.00090 0.00502 0.00592 2.29229 R8 2.56504 -0.00533 -0.00264 -0.02127 -0.02391 2.54112 R9 2.85186 0.00218 -0.00048 0.00834 0.00785 2.85972 R10 2.07802 -0.00063 -0.00012 -0.00319 -0.00331 2.07471 R11 2.06209 0.00026 -0.00042 0.00113 0.00071 2.06280 R12 2.27870 0.00229 0.00019 0.00580 0.00599 2.28468 R13 2.59886 -0.00852 -0.00084 -0.02854 -0.02938 2.56947 R14 1.83529 0.00427 -0.00014 0.00734 0.00720 1.84249 R15 1.83647 0.00405 -0.00016 0.00676 0.00660 1.84308 A1 1.89318 0.00035 0.00061 0.00421 0.00480 1.89798 A2 1.91397 0.00004 0.00097 0.00145 0.00240 1.91637 A3 1.87375 0.00009 0.00272 0.00566 0.00833 1.88208 A4 1.87405 0.00096 0.00433 0.00343 0.00770 1.88175 A5 1.91193 -0.00039 -0.00077 -0.00728 -0.00804 1.90389 A6 1.97685 0.00029 0.00128 0.00955 0.01079 1.98764 A7 1.99592 -0.00105 0.00025 -0.00724 -0.00699 1.98893 A8 1.82186 -0.00006 -0.00153 0.00228 0.00065 1.82252 A9 1.88408 0.00026 -0.00344 0.00000 -0.00342 1.88066 A10 2.16180 0.00164 0.00299 0.00701 0.00989 2.17169 A11 1.97555 -0.00157 -0.00265 -0.00577 -0.00852 1.96703 A12 2.14474 -0.00006 -0.00067 -0.00004 -0.00082 2.14392 A13 2.03678 -0.00068 0.00013 -0.00268 -0.00258 2.03420 A14 1.86873 0.00007 -0.00661 -0.00128 -0.00791 1.86082 A15 1.93519 0.00002 0.00169 -0.00190 -0.00021 1.93498 A16 1.85817 0.00035 0.00005 0.00090 0.00089 1.85906 A17 1.88971 0.00029 0.00182 0.00168 0.00349 1.89320 A18 1.86663 0.00001 0.00310 0.00398 0.00708 1.87371 A19 2.19904 -0.00019 0.00361 -0.00371 -0.00040 2.19865 A20 1.94968 0.00035 -0.00289 0.00502 0.00185 1.95153 A21 2.13227 -0.00011 -0.00096 0.00166 0.00042 2.13269 A22 1.83629 0.00109 -0.00248 0.00497 0.00249 1.83878 A23 1.85559 0.00077 -0.00169 0.00076 -0.00093 1.85466 D1 -0.67791 -0.00025 0.03845 0.01362 0.05204 -0.62587 D2 -2.85481 0.00067 0.03583 0.02488 0.06072 -2.79409 D3 1.32400 0.00042 0.03992 0.02368 0.06366 1.38767 D4 -2.71926 -0.00057 0.03432 0.00363 0.03790 -2.68137 D5 1.38702 0.00035 0.03171 0.01489 0.04658 1.43360 D6 -0.71735 0.00010 0.03579 0.01369 0.04952 -0.66783 D7 0.53765 0.00010 -0.08230 -0.01127 -0.09357 0.44408 D8 -2.65280 0.00027 -0.09493 0.01562 -0.07930 -2.73210 D9 2.66290 -0.00039 -0.08001 -0.02276 -0.10279 2.56011 D10 -0.52756 -0.00021 -0.09264 0.00413 -0.08851 -0.61607 D11 -1.56545 -0.00066 -0.08508 -0.02511 -0.11018 -1.67563 D12 1.52728 -0.00049 -0.09770 0.00178 -0.09591 1.43137 D13 -2.96585 -0.00014 0.02648 0.04525 0.07172 -2.89413 D14 -0.88718 -0.00007 0.02161 0.04376 0.06539 -0.82179 D15 1.14314 -0.00000 0.02242 0.04675 0.06917 1.21231 D16 1.21301 -0.00037 0.02130 0.05110 0.07237 1.28538 D17 -2.99152 -0.00030 0.01643 0.04961 0.06605 -2.92547 D18 -0.96119 -0.00024 0.01724 0.05261 0.06983 -0.89137 D19 -0.80597 0.00014 0.02534 0.05245 0.07778 -0.72819 D20 1.27269 0.00021 0.02047 0.05096 0.07146 1.34414 D21 -2.98017 0.00027 0.02128 0.05396 0.07524 -2.90494 D22 -3.08419 -0.00028 0.01309 -0.01707 -0.00398 -3.08817 D23 0.00909 -0.00006 0.00062 0.00975 0.01038 0.01947 D24 -2.44831 0.00033 0.07253 -0.00624 0.06627 -2.38203 D25 0.76354 -0.00049 0.07678 -0.05389 0.02289 0.78643 D26 1.75054 0.00041 0.08092 -0.00360 0.07732 1.82786 D27 -1.32080 -0.00042 0.08517 -0.05125 0.03394 -1.28686 D28 -0.25121 0.00008 0.07646 -0.00945 0.06700 -0.18421 D29 2.96064 -0.00074 0.08071 -0.05710 0.02361 2.98426 D30 3.10530 0.00049 -0.00353 0.02566 0.02216 3.12746 D31 0.03085 -0.00030 0.00036 -0.01962 -0.01929 0.01157 Item Value Threshold Converged? Maximum Force 0.008518 0.002500 NO RMS Force 0.001543 0.001667 YES Maximum Displacement 0.191414 0.010000 NO RMS Displacement 0.057896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464272 0.000000 3 C 2.413339 1.521965 0.000000 4 O 2.734725 2.423923 1.213026 0.000000 5 C 2.450276 1.543352 2.570198 3.658277 0.000000 6 C 3.829090 2.599993 3.280214 4.489549 1.513296 7 O 4.840870 3.648286 4.054522 5.246412 2.429232 8 O 4.171812 2.893620 3.658544 4.808062 2.380777 9 O 3.584682 2.388378 1.344704 2.246930 2.790782 10 H 1.018455 2.034669 2.420686 2.269358 3.312867 11 H 1.017513 2.046656 3.267358 3.620860 2.830984 12 H 2.162689 1.105565 2.092088 2.921943 2.155179 13 H 2.548807 2.134575 3.467970 4.449817 1.097888 14 H 2.788805 2.184866 2.774055 3.747380 1.091585 15 H 5.130439 3.812363 4.398507 5.551995 3.201988 16 H 4.257527 3.215047 1.869249 2.277226 3.737100 6 7 8 9 10 6 C 0.000000 7 O 1.209003 0.000000 8 O 1.359707 2.249932 0.000000 9 O 2.904931 3.359810 3.382940 0.000000 10 H 4.603126 5.606311 4.852828 3.745475 0.000000 11 H 4.122628 5.214145 4.261332 4.384973 1.645409 12 H 2.711318 3.871362 2.447379 2.771542 2.571175 13 H 2.107145 3.003024 2.718277 3.860534 3.544105 14 H 2.128006 2.576626 3.292048 2.885304 3.586317 15 H 1.871228 2.263569 0.975002 3.877713 5.793333 16 H 3.835739 4.158030 4.269340 0.975315 4.227250 11 12 13 14 15 11 H 0.000000 12 H 2.347496 0.000000 13 H 2.551612 2.555996 0.000000 14 H 3.365613 3.063774 1.764059 0.000000 15 H 5.235438 3.360021 3.551925 3.984011 0.000000 16 H 5.118908 3.573940 4.806783 3.712697 4.676073 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.679867 1.707548 -0.224374 2 6 0 0.715056 0.691953 0.202004 3 6 0 1.383651 -0.669113 0.072174 4 8 0 2.582078 -0.851506 0.116187 5 6 0 -0.574526 0.838903 -0.633054 6 6 0 -1.797336 0.107287 -0.123603 7 8 0 -2.574566 -0.530296 -0.795236 8 8 0 -1.962015 0.270382 1.216204 9 8 0 0.497621 -1.672406 -0.056605 10 1 0 2.611347 1.417143 0.067621 11 1 0 1.472276 2.593147 0.231644 12 1 0 0.435182 0.760572 1.269353 13 1 0 -0.827859 1.907163 -0.634111 14 1 0 -0.402079 0.544121 -1.669839 15 1 0 -2.773345 -0.222531 1.438485 16 1 0 1.019387 -2.496027 -0.082059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6702091 1.1088533 0.9180348 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8431897486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.298985907 A.U. after 13 cycles Convg = 0.7707D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004374540 RMS 0.000858603 Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.32D-01 RLast= 3.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00543 0.00768 0.01791 0.02593 Eigenvalues --- 0.03962 0.03977 0.04052 0.04370 0.04512 Eigenvalues --- 0.05203 0.05520 0.05674 0.06859 0.10142 Eigenvalues --- 0.13952 0.15927 0.16004 0.16041 0.17963 Eigenvalues --- 0.18608 0.18861 0.22597 0.23493 0.25089 Eigenvalues --- 0.25635 0.26656 0.33457 0.34247 0.34329 Eigenvalues --- 0.34425 0.35942 0.37350 0.38808 0.43895 Eigenvalues --- 0.43943 0.45063 0.70084 0.76806 0.92376 Eigenvalues --- 0.94345 1.028261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65842 0.34158 Cosine: 0.967 > 0.500 Length: 1.020 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02460927 RMS(Int)= 0.00023986 Iteration 2 RMS(Cart)= 0.00037614 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76707 -0.00132 -0.00067 -0.00284 -0.00351 2.76356 R2 1.92460 -0.00010 0.00028 -0.00057 -0.00030 1.92430 R3 1.92282 -0.00016 0.00032 -0.00065 -0.00033 1.92249 R4 2.87610 0.00119 0.00102 0.00185 0.00287 2.87896 R5 2.91651 0.00039 -0.00229 0.00355 0.00127 2.91778 R6 2.08921 -0.00059 -0.00060 -0.00027 -0.00087 2.08834 R7 2.29229 -0.00146 -0.00202 0.00025 -0.00177 2.29051 R8 2.54112 0.00437 0.00817 -0.00198 0.00619 2.54731 R9 2.85972 0.00043 -0.00268 0.00306 0.00037 2.86009 R10 2.07471 0.00019 0.00113 -0.00072 0.00041 2.07512 R11 2.06280 -0.00023 -0.00024 -0.00006 -0.00031 2.06249 R12 2.28468 -0.00043 -0.00205 0.00113 -0.00092 2.28377 R13 2.56947 0.00142 0.01004 -0.00507 0.00496 2.57444 R14 1.84249 0.00095 -0.00246 0.00249 0.00003 1.84252 R15 1.84308 0.00097 -0.00226 0.00242 0.00017 1.84325 A1 1.89798 0.00018 -0.00164 0.00254 0.00090 1.89888 A2 1.91637 0.00019 -0.00082 0.00204 0.00123 1.91760 A3 1.88208 -0.00016 -0.00284 0.00275 -0.00008 1.88200 A4 1.88175 0.00043 -0.00263 0.00351 0.00091 1.88266 A5 1.90389 0.00107 0.00275 0.00122 0.00396 1.90785 A6 1.98764 -0.00063 -0.00369 0.00283 -0.00085 1.98679 A7 1.98893 -0.00174 0.00239 -0.00914 -0.00675 1.98218 A8 1.82252 0.00047 -0.00022 0.00254 0.00234 1.82486 A9 1.88066 0.00028 0.00117 -0.00117 -0.00001 1.88065 A10 2.17169 -0.00034 -0.00338 0.00365 0.00024 2.17194 A11 1.96703 -0.00037 0.00291 -0.00421 -0.00133 1.96570 A12 2.14392 0.00068 0.00028 0.00021 0.00046 2.14439 A13 2.03420 -0.00115 0.00088 -0.00367 -0.00279 2.03141 A14 1.86082 0.00018 0.00270 -0.00026 0.00244 1.86326 A15 1.93498 0.00058 0.00007 -0.00116 -0.00110 1.93388 A16 1.85906 0.00098 -0.00030 0.00576 0.00547 1.86453 A17 1.89320 -0.00016 -0.00119 -0.00063 -0.00183 1.89137 A18 1.87371 -0.00038 -0.00242 0.00060 -0.00182 1.87189 A19 2.19865 -0.00087 0.00014 -0.00165 -0.00160 2.19704 A20 1.95153 0.00050 -0.00063 0.00108 0.00036 1.95188 A21 2.13269 0.00034 -0.00014 0.00006 -0.00018 2.13251 A22 1.83878 0.00138 -0.00085 0.00694 0.00609 1.84487 A23 1.85466 0.00168 0.00032 0.00836 0.00868 1.86334 D1 -0.62587 -0.00045 -0.01778 0.03090 0.01314 -0.61273 D2 -2.79409 0.00075 -0.02074 0.03914 0.01839 -2.77570 D3 1.38767 0.00004 -0.02175 0.03789 0.01613 1.40379 D4 -2.68137 -0.00047 -0.01294 0.02492 0.01199 -2.66937 D5 1.43360 0.00073 -0.01591 0.03315 0.01725 1.45085 D6 -0.66783 0.00002 -0.01691 0.03191 0.01498 -0.65285 D7 0.44408 -0.00015 0.03196 -0.04075 -0.00879 0.43529 D8 -2.73210 -0.00074 0.02709 -0.05195 -0.02487 -2.75698 D9 2.56011 0.00039 0.03511 -0.04260 -0.00748 2.55263 D10 -0.61607 -0.00020 0.03023 -0.05380 -0.02356 -0.63963 D11 -1.67563 0.00012 0.03763 -0.04715 -0.00951 -1.68514 D12 1.43137 -0.00047 0.03276 -0.05835 -0.02559 1.40578 D13 -2.89413 -0.00070 -0.02450 -0.01054 -0.03503 -2.92916 D14 -0.82179 -0.00002 -0.02234 -0.00563 -0.02798 -0.84977 D15 1.21231 -0.00006 -0.02363 -0.00568 -0.02932 1.18300 D16 1.28538 -0.00086 -0.02472 -0.00984 -0.03455 1.25083 D17 -2.92547 -0.00018 -0.02256 -0.00494 -0.02749 -2.95296 D18 -0.89137 -0.00022 -0.02385 -0.00498 -0.02883 -0.92019 D19 -0.72819 -0.00062 -0.02657 -0.00705 -0.03362 -0.76181 D20 1.34414 0.00005 -0.02441 -0.00215 -0.02656 1.31758 D21 -2.90494 0.00002 -0.02570 -0.00220 -0.02790 -2.93284 D22 -3.08817 -0.00003 0.00136 0.00085 0.00220 -3.08597 D23 0.01947 -0.00063 -0.00354 -0.01006 -0.01359 0.00587 D24 -2.38203 -0.00053 -0.02264 0.02520 0.00257 -2.37946 D25 0.78643 0.00053 -0.00782 0.04622 0.03839 0.82482 D26 1.82786 -0.00077 -0.02641 0.02357 -0.00284 1.82502 D27 -1.28686 0.00029 -0.01159 0.04458 0.03297 -1.25388 D28 -0.18421 -0.00076 -0.02288 0.02024 -0.00263 -0.18684 D29 2.98426 0.00030 -0.00807 0.04125 0.03319 3.01744 D30 3.12746 -0.00049 -0.00757 -0.00885 -0.01644 3.11102 D31 0.01157 0.00055 0.00659 0.01127 0.01787 0.02944 Item Value Threshold Converged? Maximum Force 0.004375 0.002500 NO RMS Force 0.000859 0.001667 YES Maximum Displacement 0.066655 0.010000 NO RMS Displacement 0.024683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462413 0.000000 3 C 2.413889 1.523482 0.000000 4 O 2.734391 2.424656 1.212088 0.000000 5 C 2.452777 1.544023 2.566370 3.652852 0.000000 6 C 3.833155 2.598486 3.253173 4.462162 1.513495 7 O 4.837715 3.645315 4.025281 5.211432 2.428017 8 O 4.194267 2.909155 3.655160 4.809683 2.383355 9 O 3.591659 2.391271 1.347979 2.249322 2.792546 10 H 1.018297 2.033544 2.417294 2.264988 3.312284 11 H 1.017340 2.045727 3.266109 3.617363 2.842875 12 H 2.160103 1.105103 2.094888 2.927681 2.155420 13 H 2.567068 2.137172 3.469859 4.454814 1.098106 14 H 2.777469 2.184545 2.778673 3.743511 1.091422 15 H 5.151681 3.827497 4.392498 5.549386 3.206762 16 H 4.269689 3.221854 1.877982 2.288569 3.737619 6 7 8 9 10 6 C 0.000000 7 O 1.208519 0.000000 8 O 1.362335 2.251744 0.000000 9 O 2.861066 3.320958 3.347041 0.000000 10 H 4.600666 5.594375 4.877086 3.746805 0.000000 11 H 4.146041 5.231729 4.298183 4.387961 1.645096 12 H 2.720728 3.882494 2.474931 2.763437 2.575228 13 H 2.111605 3.005252 2.709674 3.860470 3.560862 14 H 2.126713 2.573229 3.295570 2.917122 3.570913 15 H 1.877669 2.271678 0.975017 3.836834 5.815335 16 H 3.786831 4.106262 4.231812 0.975404 4.234912 11 12 13 14 15 11 H 0.000000 12 H 2.341942 0.000000 13 H 2.579458 2.547199 0.000000 14 H 3.361308 3.065337 1.762926 0.000000 15 H 5.272651 3.388217 3.545736 3.990473 0.000000 16 H 5.126166 3.572433 4.808384 3.740132 4.628675 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.706699 1.696227 -0.213028 2 6 0 0.727042 0.696428 0.210443 3 6 0 1.369048 -0.677596 0.065930 4 8 0 2.563403 -0.882447 0.092578 5 6 0 -0.564908 0.864499 -0.618185 6 6 0 -1.781537 0.109388 -0.127996 7 8 0 -2.554542 -0.512721 -0.817896 8 8 0 -1.970547 0.268076 1.211799 9 8 0 0.459232 -1.667114 -0.034757 10 1 0 2.635886 1.381139 0.059480 11 1 0 1.526134 2.578997 0.259301 12 1 0 0.453242 0.764083 1.278951 13 1 0 -0.821300 1.931929 -0.591852 14 1 0 -0.392866 0.598608 -1.662650 15 1 0 -2.783789 -0.226180 1.423947 16 1 0 0.957570 -2.504827 -0.070923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6637261 1.1158046 0.9219244 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.1219608796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299146876 A.U. after 11 cycles Convg = 0.6744D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001515702 RMS 0.000363310 Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00506 0.00705 0.01470 0.03571 Eigenvalues --- 0.03828 0.03971 0.04205 0.04355 0.04736 Eigenvalues --- 0.05196 0.05468 0.05721 0.06881 0.10137 Eigenvalues --- 0.13902 0.15978 0.16019 0.16056 0.17448 Eigenvalues --- 0.18288 0.18615 0.22407 0.23321 0.24893 Eigenvalues --- 0.25432 0.26720 0.32323 0.34210 0.34329 Eigenvalues --- 0.34408 0.35924 0.37381 0.38980 0.43899 Eigenvalues --- 0.43937 0.45046 0.67467 0.76806 0.90646 Eigenvalues --- 0.94260 1.028781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04592 -0.01247 -0.24704 0.06600 0.14759 Cosine: 0.821 > 0.500 Length: 1.244 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03201067 RMS(Int)= 0.00038969 Iteration 2 RMS(Cart)= 0.00054733 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76356 -0.00055 0.00149 -0.00321 -0.00172 2.76184 R2 1.92430 0.00001 0.00011 -0.00013 -0.00002 1.92429 R3 1.92249 -0.00011 0.00032 -0.00052 -0.00020 1.92229 R4 2.87896 0.00068 0.00198 0.00250 0.00448 2.88344 R5 2.91778 0.00033 -0.00251 0.00342 0.00091 2.91869 R6 2.08834 -0.00034 -0.00100 -0.00068 -0.00167 2.08667 R7 2.29051 -0.00059 -0.00039 -0.00096 -0.00135 2.28916 R8 2.54731 0.00152 0.00056 0.00283 0.00339 2.55070 R9 2.86009 0.00008 0.00126 0.00042 0.00168 2.86177 R10 2.07512 -0.00009 -0.00012 -0.00002 -0.00014 2.07498 R11 2.06249 -0.00004 0.00043 -0.00038 0.00005 2.06253 R12 2.28377 -0.00000 0.00027 -0.00029 -0.00002 2.28375 R13 2.57444 -0.00073 -0.00169 0.00075 -0.00095 2.57349 R14 1.84252 0.00067 0.00084 0.00054 0.00138 1.84390 R15 1.84325 0.00058 0.00079 0.00051 0.00130 1.84454 A1 1.89888 0.00012 -0.00022 0.00088 0.00067 1.89956 A2 1.91760 0.00025 -0.00080 0.00261 0.00182 1.91942 A3 1.88200 -0.00013 -0.00201 0.00059 -0.00139 1.88061 A4 1.88266 0.00018 -0.00376 0.00085 -0.00291 1.87975 A5 1.90785 0.00025 0.00023 0.00227 0.00248 1.91032 A6 1.98679 -0.00020 -0.00061 -0.00196 -0.00255 1.98424 A7 1.98218 -0.00045 -0.00069 -0.00128 -0.00195 1.98023 A8 1.82486 0.00004 0.00163 0.00100 0.00271 1.82757 A9 1.88065 0.00014 0.00310 -0.00108 0.00204 1.88269 A10 2.17194 -0.00013 -0.00235 0.00023 -0.00208 2.16986 A11 1.96570 -0.00044 0.00191 -0.00062 0.00134 1.96704 A12 2.14439 0.00059 0.00065 0.00071 0.00140 2.14579 A13 2.03141 -0.00031 -0.00004 -0.00026 -0.00028 2.03113 A14 1.86326 0.00013 0.00566 -0.00110 0.00457 1.86783 A15 1.93388 0.00013 -0.00176 0.00006 -0.00172 1.93217 A16 1.86453 0.00015 0.00012 0.00083 0.00102 1.86554 A17 1.89137 -0.00002 -0.00161 0.00018 -0.00143 1.88994 A18 1.87189 -0.00005 -0.00250 0.00036 -0.00215 1.86975 A19 2.19704 -0.00029 -0.00364 0.00014 -0.00353 2.19351 A20 1.95188 -0.00038 0.00310 -0.00129 0.00178 1.95366 A21 2.13251 0.00071 0.00076 0.00178 0.00251 2.13502 A22 1.84487 0.00010 0.00273 0.00086 0.00360 1.84847 A23 1.86334 0.00002 0.00152 0.00214 0.00366 1.86699 D1 -0.61273 -0.00000 -0.03260 0.03035 -0.00225 -0.61498 D2 -2.77570 0.00028 -0.02950 0.02996 0.00046 -2.77524 D3 1.40379 0.00005 -0.03321 0.03102 -0.00222 1.40157 D4 -2.66937 -0.00007 -0.02964 0.02761 -0.00202 -2.67139 D5 1.45085 0.00021 -0.02655 0.02722 0.00069 1.45154 D6 -0.65285 -0.00001 -0.03026 0.02828 -0.00199 -0.65484 D7 0.43529 -0.00040 0.07261 -0.05529 0.01730 0.45259 D8 -2.75698 -0.00015 0.08319 -0.04843 0.03478 -2.72220 D9 2.55263 -0.00025 0.06978 -0.05263 0.01714 2.56977 D10 -0.63963 0.00000 0.08036 -0.04578 0.03462 -0.60502 D11 -1.68514 -0.00028 0.07428 -0.05397 0.02028 -1.66486 D12 1.40578 -0.00003 0.08486 -0.04711 0.03775 1.44354 D13 -2.92916 -0.00020 -0.02007 -0.00981 -0.02985 -2.95901 D14 -0.84977 -0.00011 -0.01561 -0.00972 -0.02535 -0.87512 D15 1.18300 -0.00003 -0.01630 -0.00990 -0.02619 1.15681 D16 1.25083 -0.00031 -0.01495 -0.01167 -0.02661 1.22422 D17 -2.95296 -0.00023 -0.01049 -0.01158 -0.02211 -2.97507 D18 -0.92019 -0.00015 -0.01118 -0.01176 -0.02295 -0.94314 D19 -0.76181 -0.00021 -0.01866 -0.01150 -0.03013 -0.79194 D20 1.31758 -0.00012 -0.01420 -0.01141 -0.02563 1.29195 D21 -2.93284 -0.00004 -0.01489 -0.01158 -0.02646 -2.95930 D22 -3.08597 -0.00037 -0.01156 -0.00849 -0.01999 -3.10596 D23 0.00587 -0.00015 -0.00108 -0.00177 -0.00291 0.00296 D24 -2.37946 0.00019 -0.06678 0.03603 -0.03074 -2.41021 D25 0.82482 -0.00053 -0.07092 0.02472 -0.04618 0.77864 D26 1.82502 0.00011 -0.07414 0.03699 -0.03717 1.78785 D27 -1.25388 -0.00061 -0.07828 0.02568 -0.05261 -1.30649 D28 -0.18684 0.00011 -0.07056 0.03607 -0.03449 -0.22133 D29 3.01744 -0.00061 -0.07470 0.02476 -0.04993 2.96751 D30 3.11102 0.00040 0.00346 0.00684 0.01030 3.12132 D31 0.02944 -0.00024 -0.00035 -0.00393 -0.00429 0.02515 Item Value Threshold Converged? Maximum Force 0.001516 0.002500 YES RMS Force 0.000363 0.001667 YES Maximum Displacement 0.114154 0.010000 NO RMS Displacement 0.031999 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461505 0.000000 3 C 2.412543 1.525853 0.000000 4 O 2.733868 2.424900 1.211374 0.000000 5 C 2.454595 1.544504 2.567113 3.655935 0.000000 6 C 3.837797 2.599422 3.238629 4.447655 1.514384 7 O 4.838920 3.652600 4.028721 5.214807 2.426660 8 O 4.200420 2.891706 3.593349 4.744452 2.385130 9 O 3.586350 2.395806 1.349773 2.251160 2.782120 10 H 1.018289 2.033204 2.415546 2.262710 3.313910 11 H 1.017233 2.046091 3.266661 3.615235 2.846354 12 H 2.156860 1.104218 2.098403 2.922159 2.156727 13 H 2.584892 2.141008 3.475279 4.465400 1.098034 14 H 2.766233 2.183750 2.786344 3.755053 1.091446 15 H 5.158343 3.814577 4.332999 5.482835 3.210587 16 H 4.266030 3.228612 1.882487 2.294963 3.728022 6 7 8 9 10 6 C 0.000000 7 O 1.208508 0.000000 8 O 1.361833 2.252837 0.000000 9 O 2.833719 3.314302 3.270962 0.000000 10 H 4.601327 5.595944 4.868286 3.744320 0.000000 11 H 4.162273 5.239594 4.333072 4.389924 1.644169 12 H 2.734161 3.904303 2.469368 2.787393 2.571657 13 H 2.113089 2.992384 2.737103 3.851955 3.577278 14 H 2.126450 2.571926 3.293085 2.908159 3.562926 15 H 1.880205 2.277201 0.975750 3.760550 5.806941 16 H 3.757240 4.095306 4.149768 0.976090 4.234888 11 12 13 14 15 11 H 0.000000 12 H 2.340374 0.000000 13 H 2.596485 2.541703 0.000000 14 H 3.348071 3.067022 1.761493 0.000000 15 H 5.308177 3.389951 3.570337 3.990704 0.000000 16 H 5.130150 3.599153 4.801551 3.730532 4.540585 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.732264 1.680807 -0.201988 2 6 0 0.735927 0.699391 0.222428 3 6 0 1.351186 -0.687212 0.058063 4 8 0 2.540637 -0.914650 0.088135 5 6 0 -0.560824 0.897249 -0.592914 6 6 0 -1.777518 0.130610 -0.118278 7 8 0 -2.571236 -0.441315 -0.827788 8 8 0 -1.926663 0.199316 1.233618 9 8 0 0.422080 -1.655643 -0.086127 10 1 0 2.657106 1.344888 0.060190 11 1 0 1.575846 2.564335 0.277256 12 1 0 0.476120 0.765722 1.293595 13 1 0 -0.814893 1.964109 -0.538728 14 1 0 -0.395147 0.659306 -1.645145 15 1 0 -2.737796 -0.302618 1.439075 16 1 0 0.901736 -2.503284 -0.150826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6668671 1.1218938 0.9291198 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.7072890034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299193585 A.U. after 12 cycles Convg = 0.7225D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000865356 RMS 0.000219340 Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00488 0.00600 0.01097 0.03799 Eigenvalues --- 0.03948 0.03972 0.04275 0.04389 0.04689 Eigenvalues --- 0.05186 0.05524 0.05657 0.06920 0.10153 Eigenvalues --- 0.13907 0.15954 0.16010 0.16061 0.18155 Eigenvalues --- 0.18329 0.20174 0.22975 0.23587 0.24979 Eigenvalues --- 0.26485 0.26736 0.31624 0.34300 0.34342 Eigenvalues --- 0.34416 0.36250 0.37451 0.39771 0.43903 Eigenvalues --- 0.43927 0.45701 0.70016 0.76806 0.89844 Eigenvalues --- 0.94356 1.030641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.30357 -0.06014 -0.29151 0.35648 -1.04524 DIIS coeff's: 0.73683 Cosine: 0.531 > 0.500 Length: 0.948 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01734184 RMS(Int)= 0.00013775 Iteration 2 RMS(Cart)= 0.00015693 RMS(Int)= 0.00002768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76184 0.00011 0.00003 -0.00161 -0.00159 2.76026 R2 1.92429 0.00000 -0.00004 -0.00018 -0.00022 1.92407 R3 1.92229 -0.00003 -0.00011 -0.00027 -0.00038 1.92191 R4 2.88344 0.00004 0.00210 0.00090 0.00300 2.88645 R5 2.91869 -0.00028 0.00071 -0.00007 0.00064 2.91933 R6 2.08667 0.00008 -0.00083 0.00024 -0.00059 2.08608 R7 2.28916 0.00012 0.00032 -0.00063 -0.00031 2.28886 R8 2.55070 -0.00017 -0.00258 0.00246 -0.00012 2.55058 R9 2.86177 -0.00016 0.00300 -0.00147 0.00153 2.86330 R10 2.07498 0.00008 -0.00043 0.00001 -0.00042 2.07456 R11 2.06253 -0.00003 0.00012 0.00003 0.00015 2.06268 R12 2.28375 -0.00004 0.00087 -0.00032 0.00055 2.28430 R13 2.57349 -0.00087 -0.00608 0.00162 -0.00445 2.56904 R14 1.84390 -0.00006 0.00243 -0.00081 0.00163 1.84553 R15 1.84454 -0.00014 0.00223 -0.00082 0.00141 1.84595 A1 1.89956 -0.00006 0.00077 0.00122 0.00199 1.90154 A2 1.91942 0.00005 0.00031 0.00279 0.00310 1.92252 A3 1.88061 0.00004 -0.00024 0.00178 0.00153 1.88215 A4 1.87975 0.00010 -0.00219 0.00469 0.00249 1.88224 A5 1.91032 -0.00027 0.00030 -0.00107 -0.00076 1.90956 A6 1.98424 0.00009 -0.00050 0.00080 0.00029 1.98453 A7 1.98023 0.00022 -0.00149 -0.00177 -0.00321 1.97702 A8 1.82757 -0.00014 0.00210 -0.00029 0.00186 1.82942 A9 1.88269 0.00002 0.00165 -0.00235 -0.00067 1.88202 A10 2.16986 -0.00000 -0.00129 0.00267 0.00147 2.17133 A11 1.96704 -0.00009 0.00010 -0.00246 -0.00228 1.96476 A12 2.14579 0.00008 0.00090 -0.00023 0.00076 2.14655 A13 2.03113 0.00029 0.00080 -0.00107 -0.00024 2.03088 A14 1.86783 -0.00023 0.00225 -0.00213 0.00013 1.86796 A15 1.93217 0.00000 -0.00183 0.00034 -0.00151 1.93066 A16 1.86554 0.00001 0.00098 0.00056 0.00161 1.86715 A17 1.88994 -0.00014 -0.00126 0.00146 0.00021 1.89015 A18 1.86975 0.00007 -0.00102 0.00096 -0.00008 1.86967 A19 2.19351 0.00011 -0.00328 0.00106 -0.00222 2.19129 A20 1.95366 -0.00033 0.00290 -0.00294 -0.00005 1.95362 A21 2.13502 0.00021 0.00026 0.00207 0.00233 2.13735 A22 1.84847 -0.00052 0.00336 -0.00082 0.00254 1.85100 A23 1.86699 -0.00075 0.00155 -0.00057 0.00098 1.86797 D1 -0.61498 0.00015 -0.00492 0.02604 0.02110 -0.59388 D2 -2.77524 -0.00001 -0.00197 0.02588 0.02393 -2.75131 D3 1.40157 0.00010 -0.00399 0.02913 0.02514 1.42671 D4 -2.67139 0.00012 -0.00528 0.02154 0.01625 -2.65514 D5 1.45154 -0.00004 -0.00232 0.02139 0.01908 1.47062 D6 -0.65484 0.00006 -0.00434 0.02464 0.02029 -0.63455 D7 0.45259 0.00009 0.02495 -0.04325 -0.01831 0.43429 D8 -2.72220 -0.00039 0.02412 -0.04384 -0.01970 -2.74190 D9 2.56977 -0.00004 0.02288 -0.04244 -0.01957 2.55020 D10 -0.60502 -0.00052 0.02205 -0.04303 -0.02096 -0.62598 D11 -1.66486 0.00001 0.02551 -0.04638 -0.02089 -1.68575 D12 1.44354 -0.00047 0.02468 -0.04696 -0.02228 1.42125 D13 -2.95901 0.00001 -0.00844 0.00117 -0.00724 -2.96626 D14 -0.87512 0.00003 -0.00484 -0.00038 -0.00524 -0.88036 D15 1.15681 -0.00002 -0.00579 -0.00028 -0.00606 1.15075 D16 1.22422 -0.00007 -0.00487 -0.00288 -0.00776 1.21646 D17 -2.97507 -0.00005 -0.00128 -0.00443 -0.00575 -2.98083 D18 -0.94314 -0.00010 -0.00223 -0.00433 -0.00657 -0.94971 D19 -0.79194 -0.00003 -0.00779 -0.00004 -0.00780 -0.79974 D20 1.29195 -0.00001 -0.00419 -0.00159 -0.00580 1.28615 D21 -2.95930 -0.00006 -0.00514 -0.00149 -0.00661 -2.96591 D22 -3.10596 0.00023 -0.00522 -0.00316 -0.00833 -3.11429 D23 0.00296 -0.00025 -0.00597 -0.00367 -0.00969 -0.00672 D24 -2.41021 -0.00029 -0.03723 0.01747 -0.01974 -2.42995 D25 0.77864 -0.00011 -0.03398 0.01276 -0.02123 0.75740 D26 1.78785 -0.00018 -0.04141 0.02047 -0.02094 1.76690 D27 -1.30649 0.00000 -0.03816 0.01575 -0.02244 -1.32893 D28 -0.22133 -0.00019 -0.04015 0.01835 -0.02178 -0.24311 D29 2.96751 -0.00001 -0.03690 0.01364 -0.02327 2.94425 D30 3.12132 -0.00007 -0.00018 0.00406 0.00384 3.12516 D31 0.02515 0.00011 0.00295 -0.00045 0.00254 0.02769 Item Value Threshold Converged? Maximum Force 0.000865 0.002500 YES RMS Force 0.000219 0.001667 YES Maximum Displacement 0.060732 0.010000 NO RMS Displacement 0.017362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460665 0.000000 3 C 2.415364 1.527442 0.000000 4 O 2.735637 2.427133 1.211211 0.000000 5 C 2.453541 1.544845 2.566014 3.651366 0.000000 6 C 3.838080 2.600202 3.232516 4.440922 1.515193 7 O 4.839305 3.657619 4.033224 5.215479 2.426289 8 O 4.197806 2.882366 3.566284 4.722911 2.383877 9 O 3.590928 2.395307 1.349711 2.251430 2.784730 10 H 1.018172 2.033756 2.413572 2.259781 3.310165 11 H 1.017032 2.047311 3.267146 3.613802 2.856454 12 H 2.156070 1.103907 2.100990 2.933115 2.156295 13 H 2.586180 2.141240 3.475422 4.463945 1.097809 14 H 2.761192 2.183022 2.785523 3.743982 1.091526 15 H 5.157145 3.808255 4.308255 5.462185 3.211631 16 H 4.271589 3.230017 1.883630 2.296687 3.727742 6 7 8 9 10 6 C 0.000000 7 O 1.208801 0.000000 8 O 1.359477 2.252423 0.000000 9 O 2.821808 3.323250 3.220604 0.000000 10 H 4.600251 5.594516 4.866121 3.743110 0.000000 11 H 4.174240 5.249852 4.345378 4.391317 1.644832 12 H 2.736869 3.911503 2.463017 2.777553 2.581708 13 H 2.114836 2.986080 2.747895 3.852622 3.578832 14 H 2.127372 2.572938 3.289965 2.923439 3.548937 15 H 1.880505 2.279971 0.976611 3.710878 5.805704 16 H 3.743592 4.099572 4.101637 0.976836 4.234605 11 12 13 14 15 11 H 0.000000 12 H 2.337347 0.000000 13 H 2.612063 2.538852 0.000000 14 H 3.354763 3.066371 1.761327 0.000000 15 H 5.321338 3.386630 3.581106 3.990534 0.000000 16 H 5.132308 3.596566 4.800909 3.737842 4.489991 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.739598 1.679871 -0.180925 2 6 0 0.739923 0.698659 0.233100 3 6 0 1.344533 -0.691865 0.048799 4 8 0 2.532535 -0.927792 0.053725 5 6 0 -0.556804 0.912975 -0.578757 6 6 0 -1.774974 0.138885 -0.117609 7 8 0 -2.578824 -0.402307 -0.840199 8 8 0 -1.908687 0.161158 1.235093 9 8 0 0.405089 -1.652350 -0.080171 10 1 0 2.665577 1.328070 0.054603 11 1 0 1.601479 2.553801 0.320596 12 1 0 0.480875 0.754111 1.304748 13 1 0 -0.808415 1.979156 -0.507093 14 1 0 -0.390100 0.692363 -1.634678 15 1 0 -2.719929 -0.344631 1.434670 16 1 0 0.876351 -2.503559 -0.167147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6686390 1.1251998 0.9316284 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.0080681246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299226737 A.U. after 12 cycles Convg = 0.3879D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000915172 RMS 0.000310979 Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 9.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00067 0.00402 0.00565 0.00962 0.03900 Eigenvalues --- 0.03972 0.04021 0.04300 0.04407 0.04637 Eigenvalues --- 0.05200 0.05509 0.05677 0.06942 0.10201 Eigenvalues --- 0.13937 0.15962 0.16025 0.16051 0.18028 Eigenvalues --- 0.18445 0.20228 0.22974 0.23759 0.25264 Eigenvalues --- 0.26513 0.26984 0.33361 0.34332 0.34391 Eigenvalues --- 0.34534 0.36597 0.37377 0.41124 0.43902 Eigenvalues --- 0.43912 0.47735 0.76089 0.76803 0.90619 Eigenvalues --- 0.94505 1.031421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.77039 -0.50353 -0.19993 -0.17919 0.59546 DIIS coeff's: -0.75612 0.27291 Cosine: 0.948 > 0.500 Length: 1.882 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06378588 RMS(Int)= 0.00323954 Iteration 2 RMS(Cart)= 0.00404552 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00001494 RMS(Int)= 0.00002910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76026 0.00034 -0.00331 -0.00100 -0.00430 2.75595 R2 1.92407 0.00004 -0.00031 -0.00019 -0.00050 1.92356 R3 1.92191 -0.00004 -0.00076 -0.00038 -0.00114 1.92077 R4 2.88645 -0.00068 0.00135 -0.00174 -0.00038 2.88606 R5 2.91933 -0.00011 0.00410 0.00054 0.00464 2.92397 R6 2.08608 0.00012 0.00019 0.00024 0.00042 2.08651 R7 2.28886 0.00023 0.00023 -0.00024 -0.00002 2.28884 R8 2.55058 -0.00010 -0.00153 0.00203 0.00050 2.55108 R9 2.86330 -0.00033 0.00123 -0.00114 0.00009 2.86339 R10 2.07456 0.00019 -0.00035 0.00002 -0.00033 2.07423 R11 2.06268 -0.00004 -0.00039 0.00019 -0.00021 2.06248 R12 2.28430 -0.00021 0.00043 -0.00030 0.00013 2.28443 R13 2.56904 0.00045 -0.00416 0.00240 -0.00176 2.56728 R14 1.84553 -0.00085 0.00152 -0.00106 0.00046 1.84598 R15 1.84595 -0.00084 0.00130 -0.00101 0.00029 1.84624 A1 1.90154 -0.00013 0.00217 0.00094 0.00308 1.90462 A2 1.92252 -0.00018 0.00367 -0.00004 0.00359 1.92611 A3 1.88215 0.00007 0.00331 0.00104 0.00427 1.88641 A4 1.88224 -0.00035 0.00504 0.00226 0.00731 1.88955 A5 1.90956 -0.00008 -0.00034 0.00083 0.00055 1.91011 A6 1.98453 0.00013 0.00016 0.00216 0.00228 1.98681 A7 1.97702 0.00053 -0.00221 -0.00356 -0.00577 1.97125 A8 1.82942 -0.00015 0.00070 -0.00146 -0.00087 1.82855 A9 1.88202 -0.00006 -0.00333 -0.00040 -0.00375 1.87827 A10 2.17133 -0.00024 0.00293 0.00277 0.00568 2.17701 A11 1.96476 0.00041 -0.00380 -0.00250 -0.00632 1.95844 A12 2.14655 -0.00018 0.00041 -0.00018 0.00021 2.14677 A13 2.03088 0.00075 0.00053 0.00075 0.00128 2.03216 A14 1.86796 -0.00024 -0.00549 -0.00045 -0.00595 1.86201 A15 1.93066 -0.00009 -0.00006 -0.00026 -0.00030 1.93036 A16 1.86715 -0.00026 0.00160 -0.00033 0.00123 1.86838 A17 1.89015 -0.00028 0.00134 0.00071 0.00205 1.89220 A18 1.86967 0.00006 0.00228 -0.00057 0.00169 1.87136 A19 2.19129 0.00021 0.00087 0.00087 0.00176 2.19305 A20 1.95362 0.00007 -0.00228 -0.00020 -0.00247 1.95115 A21 2.13735 -0.00029 0.00111 -0.00051 0.00061 2.13796 A22 1.85100 -0.00078 0.00044 0.00022 0.00067 1.85167 A23 1.86797 -0.00092 -0.00022 0.00008 -0.00015 1.86782 D1 -0.59388 0.00023 0.05435 0.02119 0.07554 -0.51834 D2 -2.75131 -0.00015 0.05401 0.02361 0.07763 -2.67368 D3 1.42671 -0.00011 0.05839 0.02207 0.08051 1.50722 D4 -2.65514 0.00032 0.04701 0.01939 0.06635 -2.58878 D5 1.47062 -0.00006 0.04666 0.02181 0.06844 1.53907 D6 -0.63455 -0.00001 0.05104 0.02027 0.07132 -0.56322 D7 0.43429 -0.00008 -0.09052 -0.04198 -0.13246 0.30183 D8 -2.74190 -0.00038 -0.10512 -0.03901 -0.14413 -2.88602 D9 2.55020 -0.00009 -0.08874 -0.04162 -0.13036 2.41984 D10 -0.62598 -0.00039 -0.10333 -0.03865 -0.14203 -0.76801 D11 -1.68575 0.00003 -0.09354 -0.04486 -0.13838 -1.82413 D12 1.42125 -0.00028 -0.10813 -0.04189 -0.15005 1.27120 D13 -2.96626 0.00001 0.01206 0.00196 0.01400 -2.95226 D14 -0.88036 -0.00002 0.01030 0.00168 0.01197 -0.86839 D15 1.15075 -0.00013 0.00982 0.00061 0.01043 1.16119 D16 1.21646 0.00016 0.00727 0.00085 0.00813 1.22459 D17 -2.98083 0.00013 0.00551 0.00056 0.00610 -2.97472 D18 -0.94971 0.00002 0.00504 -0.00050 0.00456 -0.94515 D19 -0.79974 0.00009 0.00987 0.00489 0.01474 -0.78500 D20 1.28615 0.00005 0.00811 0.00461 0.01271 1.29887 D21 -2.96591 -0.00005 0.00763 0.00355 0.01117 -2.95474 D22 -3.11429 0.00027 0.00437 -0.00208 0.00222 -3.11208 D23 -0.00672 -0.00003 -0.01005 0.00090 -0.00909 -0.01581 D24 -2.42995 -0.00029 0.04574 0.01307 0.05882 -2.37113 D25 0.75740 0.00006 0.05171 0.00942 0.06112 0.81852 D26 1.76690 -0.00027 0.05128 0.01341 0.06472 1.83163 D27 -1.32893 0.00008 0.05726 0.00977 0.06702 -1.26191 D28 -0.24311 -0.00007 0.04722 0.01389 0.06111 -0.18199 D29 2.94425 0.00028 0.05319 0.01024 0.06341 3.00766 D30 3.12516 -0.00020 -0.00140 0.00205 0.00060 3.12576 D31 0.02769 0.00012 0.00422 -0.00150 0.00277 0.03047 Item Value Threshold Converged? Maximum Force 0.000915 0.002500 YES RMS Force 0.000311 0.001667 YES Maximum Displacement 0.223032 0.010000 NO RMS Displacement 0.063943 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458387 0.000000 3 C 2.419782 1.527240 0.000000 4 O 2.725545 2.430503 1.211202 0.000000 5 C 2.454217 1.547298 2.563011 3.620182 0.000000 6 C 3.837529 2.603368 3.234281 4.432858 1.515241 7 O 4.834807 3.646659 3.999172 5.153792 2.427471 8 O 4.201837 2.908248 3.623387 4.808000 2.381183 9 O 3.612792 2.390312 1.349975 2.251789 2.829114 10 H 1.017907 2.033679 2.400087 2.236385 3.298551 11 H 1.016427 2.047289 3.257409 3.598411 2.892001 12 H 2.155795 1.104131 2.100297 2.984508 2.155772 13 H 2.576993 2.138739 3.469978 4.434498 1.097636 14 H 2.767048 2.184888 2.779035 3.673382 1.091417 15 H 5.159464 3.826991 4.353838 5.538672 3.210200 16 H 4.292018 3.226597 1.883873 2.297103 3.756334 6 7 8 9 10 6 C 0.000000 7 O 1.208870 0.000000 8 O 1.358544 2.252028 0.000000 9 O 2.841693 3.327482 3.237473 0.000000 10 H 4.596077 5.568322 4.899351 3.735581 0.000000 11 H 4.197200 5.282274 4.343915 4.384103 1.646682 12 H 2.731574 3.893476 2.482384 2.700370 2.613546 13 H 2.115678 3.009643 2.714770 3.883763 3.568663 14 H 2.128847 2.571719 3.292870 3.021789 3.519137 15 H 1.880324 2.280414 0.976853 3.713258 5.833064 16 H 3.755843 4.083123 4.136642 0.976988 4.224509 11 12 13 14 15 11 H 0.000000 12 H 2.323781 0.000000 13 H 2.653707 2.538442 0.000000 14 H 3.401638 3.065354 1.762195 0.000000 15 H 5.320656 3.395747 3.558524 3.994197 0.000000 16 H 5.122630 3.540647 4.822105 3.805938 4.511188 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.735633 1.688756 -0.141946 2 6 0 0.738862 0.696067 0.242646 3 6 0 1.347907 -0.691712 0.053984 4 8 0 2.533066 -0.916102 -0.055831 5 6 0 -0.547640 0.908520 -0.590365 6 6 0 -1.772688 0.133680 -0.148965 7 8 0 -2.533762 -0.456943 -0.879237 8 8 0 -1.968578 0.221296 1.192523 9 8 0 0.414262 -1.666447 0.079092 10 1 0 2.665247 1.314462 0.036541 11 1 0 1.624386 2.534230 0.411155 12 1 0 0.456832 0.737011 1.309365 13 1 0 -0.797742 1.974799 -0.517548 14 1 0 -0.363265 0.691091 -1.643892 15 1 0 -2.779023 -0.290166 1.381808 16 1 0 0.885582 -2.516475 -0.019988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6525769 1.1258776 0.9284492 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.6058850275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299285362 A.U. after 13 cycles Convg = 0.3772D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001110904 RMS 0.000331481 Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 4.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00259 0.00555 0.00943 0.03788 Eigenvalues --- 0.03971 0.03979 0.04153 0.04309 0.04765 Eigenvalues --- 0.05284 0.05562 0.05740 0.06924 0.10206 Eigenvalues --- 0.13928 0.15968 0.16019 0.16061 0.18002 Eigenvalues --- 0.18473 0.20104 0.22904 0.23550 0.25237 Eigenvalues --- 0.26279 0.26799 0.33263 0.34349 0.34386 Eigenvalues --- 0.34531 0.36789 0.37576 0.42366 0.43900 Eigenvalues --- 0.43920 0.49326 0.76801 0.78705 0.91983 Eigenvalues --- 0.94517 1.030911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81128 0.04275 0.00417 0.05796 0.03286 DIIS coeff's: -0.08834 0.00753 0.13179 Cosine: 0.814 > 0.500 Length: 2.217 GDIIS step was calculated using 8 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04138347 RMS(Int)= 0.00110673 Iteration 2 RMS(Cart)= 0.00149898 RMS(Int)= 0.00002233 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75595 0.00082 0.00266 0.00116 0.00382 2.75977 R2 1.92356 0.00002 0.00030 -0.00002 0.00028 1.92385 R3 1.92077 0.00006 0.00063 -0.00002 0.00061 1.92138 R4 2.88606 -0.00096 0.00028 -0.00105 -0.00077 2.88530 R5 2.92397 -0.00009 -0.00350 0.00029 -0.00321 2.92076 R6 2.08651 -0.00026 -0.00049 -0.00062 -0.00111 2.08540 R7 2.28884 0.00016 -0.00022 0.00020 -0.00001 2.28883 R8 2.55108 -0.00002 0.00067 -0.00003 0.00064 2.55172 R9 2.86339 -0.00055 -0.00011 -0.00054 -0.00065 2.86274 R10 2.07423 0.00003 0.00024 0.00007 0.00030 2.07454 R11 2.06248 0.00010 0.00030 0.00017 0.00047 2.06295 R12 2.28443 -0.00001 -0.00020 0.00021 0.00001 2.28445 R13 2.56728 0.00103 0.00122 -0.00009 0.00113 2.56840 R14 1.84598 -0.00111 -0.00038 -0.00046 -0.00084 1.84514 R15 1.84624 -0.00109 -0.00032 -0.00048 -0.00080 1.84544 A1 1.90462 0.00013 -0.00157 0.00078 -0.00076 1.90386 A2 1.92611 -0.00013 -0.00229 -0.00008 -0.00234 1.92377 A3 1.88641 0.00001 -0.00284 0.00049 -0.00229 1.88412 A4 1.88955 0.00007 -0.00471 -0.00048 -0.00519 1.88436 A5 1.91011 0.00000 -0.00011 -0.00058 -0.00072 1.90939 A6 1.98681 -0.00000 -0.00121 0.00035 -0.00084 1.98597 A7 1.97125 -0.00028 0.00267 -0.00183 0.00085 1.97210 A8 1.82855 0.00011 0.00037 0.00207 0.00253 1.83107 A9 1.87827 0.00009 0.00299 0.00052 0.00353 1.88180 A10 2.17701 0.00006 -0.00342 0.00010 -0.00329 2.17371 A11 1.95844 0.00002 0.00346 0.00045 0.00394 1.96238 A12 2.14677 -0.00005 0.00013 -0.00032 -0.00017 2.14660 A13 2.03216 -0.00009 0.00038 -0.00002 0.00038 2.03254 A14 1.86201 0.00005 0.00476 -0.00005 0.00471 1.86673 A15 1.93036 0.00008 -0.00062 0.00015 -0.00048 1.92988 A16 1.86838 0.00005 -0.00125 0.00054 -0.00067 1.86772 A17 1.89220 -0.00004 -0.00141 -0.00028 -0.00169 1.89051 A18 1.87136 -0.00005 -0.00207 -0.00036 -0.00242 1.86893 A19 2.19305 0.00022 -0.00193 0.00024 -0.00170 2.19135 A20 1.95115 -0.00003 0.00232 -0.00000 0.00231 1.95346 A21 2.13796 -0.00019 -0.00030 -0.00037 -0.00067 2.13729 A22 1.85167 -0.00074 0.00006 -0.00260 -0.00254 1.84913 A23 1.86782 -0.00084 -0.00057 -0.00313 -0.00369 1.86413 D1 -0.51834 -0.00012 -0.04563 0.00958 -0.03605 -0.55439 D2 -2.67368 0.00018 -0.04585 0.01251 -0.03334 -2.70702 D3 1.50722 0.00006 -0.04879 0.01203 -0.03679 1.47043 D4 -2.58878 -0.00014 -0.03998 0.00856 -0.03140 -2.62018 D5 1.53907 0.00016 -0.04020 0.01149 -0.02868 1.51038 D6 -0.56322 0.00004 -0.04314 0.01101 -0.03213 -0.59535 D7 0.30183 -0.00010 0.08515 -0.01102 0.07409 0.37592 D8 -2.88602 0.00033 0.09330 -0.00571 0.08758 -2.79844 D9 2.41984 -0.00023 0.08339 -0.01327 0.07013 2.48997 D10 -0.76801 0.00021 0.09154 -0.00795 0.08362 -0.68440 D11 -1.82413 -0.00020 0.08869 -0.01232 0.07635 -1.74778 D12 1.27120 0.00024 0.09683 -0.00701 0.08984 1.36104 D13 -2.95226 -0.00009 -0.01233 -0.00295 -0.01526 -2.96753 D14 -0.86839 -0.00005 -0.01007 -0.00230 -0.01239 -0.88078 D15 1.16119 -0.00004 -0.01016 -0.00268 -0.01284 1.14835 D16 1.22459 0.00000 -0.00800 -0.00073 -0.00873 1.21586 D17 -2.97472 0.00004 -0.00574 -0.00008 -0.00585 -2.98058 D18 -0.94515 0.00006 -0.00584 -0.00046 -0.00631 -0.95145 D19 -0.78500 -0.00003 -0.01194 -0.00255 -0.01447 -0.79948 D20 1.29887 0.00001 -0.00969 -0.00191 -0.01159 1.28727 D21 -2.95474 0.00002 -0.00978 -0.00228 -0.01205 -2.96679 D22 -3.11208 -0.00033 -0.00449 -0.00588 -0.01032 -3.12240 D23 -0.01581 0.00011 0.00354 -0.00066 0.00282 -0.01299 D24 -2.37113 -0.00009 -0.05721 -0.00144 -0.05865 -2.42978 D25 0.81852 -0.00001 -0.05920 0.00167 -0.05752 0.76100 D26 1.83163 -0.00013 -0.06265 -0.00177 -0.06444 1.76719 D27 -1.26191 -0.00005 -0.06463 0.00134 -0.06330 -1.32521 D28 -0.18199 -0.00009 -0.05896 -0.00149 -0.06044 -0.24243 D29 3.00766 -0.00000 -0.06094 0.00162 -0.05931 2.94835 D30 3.12576 -0.00004 0.00063 -0.00120 -0.00056 3.12520 D31 0.03047 0.00003 -0.00121 0.00178 0.00057 0.03103 Item Value Threshold Converged? Maximum Force 0.001111 0.002500 YES RMS Force 0.000331 0.001667 YES Maximum Displacement 0.136082 0.010000 NO RMS Displacement 0.041228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460409 0.000000 3 C 2.416524 1.526834 0.000000 4 O 2.728431 2.428064 1.211195 0.000000 5 C 2.453810 1.545598 2.561976 3.635176 0.000000 6 C 3.838896 2.601930 3.228769 4.433788 1.514898 7 O 4.839607 3.659254 4.028624 5.199276 2.426124 8 O 4.200243 2.885659 3.567536 4.738724 2.383231 9 O 3.600903 2.393384 1.350315 2.251984 2.798441 10 H 1.018057 2.035044 2.405325 2.244016 3.303940 11 H 1.016750 2.047725 3.260998 3.601902 2.876543 12 H 2.156549 1.103545 2.101491 2.957236 2.156523 13 H 2.585552 2.140952 3.471895 4.450703 1.097797 14 H 2.759810 2.183225 2.780492 3.709233 1.091664 15 H 5.158937 3.810743 4.308130 5.477185 3.210027 16 H 4.276883 3.226727 1.881382 2.293661 3.732478 6 7 8 9 10 6 C 0.000000 7 O 1.208876 0.000000 8 O 1.359140 2.252154 0.000000 9 O 2.820001 3.334117 3.193415 0.000000 10 H 4.598570 5.586584 4.878089 3.738857 0.000000 11 H 4.190953 5.268927 4.355362 4.389657 1.645694 12 H 2.738806 3.913431 2.467264 2.748051 2.600180 13 H 2.114997 2.986445 2.745999 3.861693 3.577942 14 H 2.127486 2.573105 3.289985 2.961804 3.528793 15 H 1.878796 2.277840 0.976407 3.680397 5.816058 16 H 3.738709 4.102397 4.083342 0.976563 4.224472 11 12 13 14 15 11 H 0.000000 12 H 2.329950 0.000000 13 H 2.639524 2.538581 0.000000 14 H 3.376297 3.066281 1.760949 0.000000 15 H 5.331330 3.390531 3.579005 3.989256 0.000000 16 H 5.125852 3.576628 4.803704 3.758280 4.468162 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.745125 1.679836 -0.155485 2 6 0 0.742356 0.696475 0.244826 3 6 0 1.341189 -0.694052 0.047193 4 8 0 2.528098 -0.929536 -0.005598 5 6 0 -0.550093 0.919045 -0.573045 6 6 0 -1.772392 0.142484 -0.128235 7 8 0 -2.571814 -0.390676 -0.861752 8 8 0 -1.918051 0.155722 1.223012 9 8 0 0.396758 -1.656503 -0.024142 10 1 0 2.672391 1.309313 0.042833 11 1 0 1.629428 2.537230 0.378622 12 1 0 0.476815 0.741854 1.314985 13 1 0 -0.800085 1.984992 -0.492923 14 1 0 -0.376111 0.709053 -1.630099 15 1 0 -2.731256 -0.351273 1.410159 16 1 0 0.866657 -2.505789 -0.131772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6689662 1.1264336 0.9319198 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.0924654998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299282758 A.U. after 12 cycles Convg = 0.8532D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000675715 RMS 0.000236008 Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.29D+00 RLast= 2.63D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00094 0.00307 0.00638 0.00951 0.03724 Eigenvalues --- 0.03947 0.03977 0.04167 0.04323 0.04770 Eigenvalues --- 0.05206 0.05616 0.05691 0.06962 0.10232 Eigenvalues --- 0.13969 0.15998 0.16012 0.16228 0.17208 Eigenvalues --- 0.18384 0.18887 0.22578 0.23632 0.25115 Eigenvalues --- 0.26167 0.26639 0.33790 0.34183 0.34317 Eigenvalues --- 0.34385 0.35251 0.37688 0.38267 0.43901 Eigenvalues --- 0.43931 0.48074 0.68230 0.76821 0.91695 Eigenvalues --- 0.94309 1.029141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.37430 0.48332 -1.17247 -0.05388 0.31313 DIIS coeff's: 0.12785 -0.28541 0.51622 -0.38770 0.23814 DIIS coeff's: -0.22177 0.09292 0.05843 -0.05016 -0.15212 DIIS coeff's: 0.12319 -0.00399 Cosine: 0.826 > 0.500 Length: 1.565 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03637162 RMS(Int)= 0.00100284 Iteration 2 RMS(Cart)= 0.00125554 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002979 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75977 0.00020 -0.00115 0.00074 -0.00041 2.75936 R2 1.92385 -0.00000 -0.00017 -0.00014 -0.00031 1.92354 R3 1.92138 0.00000 -0.00040 0.00000 -0.00040 1.92098 R4 2.88530 -0.00029 -0.00237 0.00024 -0.00213 2.88317 R5 2.92076 0.00001 0.00144 0.00116 0.00259 2.92335 R6 2.08540 0.00013 0.00049 -0.00059 -0.00010 2.08530 R7 2.28883 0.00022 0.00016 0.00021 0.00037 2.28920 R8 2.55172 -0.00026 0.00100 -0.00006 0.00094 2.55266 R9 2.86274 -0.00022 -0.00146 0.00008 -0.00138 2.86137 R10 2.07454 0.00011 0.00013 -0.00010 0.00002 2.07456 R11 2.06295 -0.00006 -0.00003 -0.00005 -0.00008 2.06287 R12 2.28445 -0.00013 -0.00029 0.00028 -0.00001 2.28443 R13 2.56840 0.00068 0.00207 0.00031 0.00238 2.57078 R14 1.84514 -0.00063 -0.00082 -0.00020 -0.00102 1.84412 R15 1.84544 -0.00054 -0.00082 -0.00010 -0.00092 1.84451 A1 1.90386 -0.00027 0.00158 -0.00132 0.00026 1.90412 A2 1.92377 -0.00003 0.00098 0.00007 0.00105 1.92482 A3 1.88412 0.00007 0.00208 -0.00019 0.00190 1.88602 A4 1.88436 -0.00015 0.00463 0.00038 0.00505 1.88942 A5 1.90939 -0.00013 -0.00003 -0.00031 -0.00021 1.90918 A6 1.98597 0.00003 0.00071 -0.00040 0.00035 1.98632 A7 1.97210 0.00043 -0.00302 -0.00095 -0.00391 1.96819 A8 1.83107 -0.00010 -0.00065 0.00099 0.00027 1.83134 A9 1.88180 -0.00006 -0.00209 0.00029 -0.00171 1.88009 A10 2.17371 -0.00004 0.00345 0.00019 0.00366 2.17738 A11 1.96238 0.00055 -0.00247 0.00057 -0.00187 1.96051 A12 2.14660 -0.00052 -0.00117 -0.00076 -0.00191 2.14469 A13 2.03254 0.00060 0.00073 0.00020 0.00093 2.03347 A14 1.86673 -0.00013 -0.00341 0.00038 -0.00303 1.86370 A15 1.92988 -0.00012 0.00053 0.00007 0.00060 1.93048 A16 1.86772 -0.00028 0.00015 0.00001 0.00016 1.86788 A17 1.89051 -0.00016 0.00132 -0.00039 0.00094 1.89146 A18 1.86893 0.00004 0.00055 -0.00030 0.00026 1.86920 A19 2.19135 0.00013 0.00223 0.00005 0.00229 2.19364 A20 1.95346 0.00013 -0.00101 -0.00037 -0.00137 1.95209 A21 2.13729 -0.00027 -0.00138 0.00033 -0.00104 2.13625 A22 1.84913 -0.00040 -0.00054 -0.00096 -0.00151 1.84763 A23 1.86413 -0.00025 -0.00098 0.00049 -0.00049 1.86364 D1 -0.55439 0.00014 0.03846 0.00117 0.03959 -0.51480 D2 -2.70702 -0.00021 0.03905 0.00230 0.04132 -2.66570 D3 1.47043 -0.00006 0.04095 0.00241 0.04342 1.51385 D4 -2.62018 0.00024 0.03436 0.00216 0.03649 -2.58369 D5 1.51038 -0.00011 0.03495 0.00328 0.03822 1.54860 D6 -0.59535 0.00004 0.03685 0.00340 0.04032 -0.55503 D7 0.37592 -0.00000 -0.07376 -0.00118 -0.07492 0.30100 D8 -2.79844 -0.00027 -0.07741 -0.00128 -0.07868 -2.87712 D9 2.48997 -0.00000 -0.07226 -0.00191 -0.07418 2.41579 D10 -0.68440 -0.00027 -0.07591 -0.00201 -0.07794 -0.76234 D11 -1.74778 0.00009 -0.07664 -0.00145 -0.07808 -1.82586 D12 1.36104 -0.00018 -0.08029 -0.00155 -0.08185 1.27920 D13 -2.96753 0.00018 0.00975 0.00098 0.01072 -2.95680 D14 -0.88078 0.00010 0.00787 0.00140 0.00927 -0.87151 D15 1.14835 0.00002 0.00689 0.00129 0.00818 1.15653 D16 1.21586 0.00018 0.00567 0.00134 0.00703 1.22288 D17 -2.98058 0.00010 0.00379 0.00176 0.00557 -2.97501 D18 -0.95145 0.00002 0.00281 0.00165 0.00448 -0.94697 D19 -0.79948 0.00010 0.00946 0.00048 0.00993 -0.78955 D20 1.28727 0.00002 0.00758 0.00090 0.00847 1.29575 D21 -2.96679 -0.00007 0.00659 0.00080 0.00738 -2.95940 D22 -3.12240 0.00026 0.00251 -0.00076 0.00171 -3.12069 D23 -0.01299 0.00001 -0.00104 -0.00084 -0.00185 -0.01483 D24 -2.42978 -0.00015 0.03639 -0.00036 0.03603 -2.39375 D25 0.76100 0.00008 0.03950 -0.00054 0.03894 0.79995 D26 1.76719 -0.00015 0.04018 -0.00098 0.03921 1.80640 D27 -1.32521 0.00008 0.04329 -0.00116 0.04212 -1.28309 D28 -0.24243 0.00002 0.03878 -0.00044 0.03835 -0.20408 D29 2.94835 0.00025 0.04189 -0.00062 0.04126 2.98961 D30 3.12520 -0.00015 -0.00182 -0.00016 -0.00201 3.12319 D31 0.03103 0.00005 0.00098 -0.00033 0.00068 0.03172 Item Value Threshold Converged? Maximum Force 0.000676 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.124686 0.010000 NO RMS Displacement 0.036441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460191 0.000000 3 C 2.419856 1.525709 0.000000 4 O 2.725056 2.429501 1.211393 0.000000 5 C 2.454591 1.546971 2.558865 3.615678 0.000000 6 C 3.838361 2.603234 3.229526 4.427761 1.514169 7 O 4.837686 3.652483 4.007839 5.161360 2.426855 8 O 4.203260 2.902384 3.605342 4.791048 2.382529 9 O 3.613975 2.391333 1.350811 2.251434 2.823989 10 H 1.017895 2.034915 2.399311 2.234633 3.297132 11 H 1.016538 2.048091 3.255639 3.595895 2.896157 12 H 2.156557 1.103494 2.100691 2.985920 2.156397 13 H 2.579630 2.139859 3.467613 4.432464 1.097810 14 H 2.764949 2.184843 2.775360 3.667279 1.091622 15 H 5.160273 3.822443 4.338976 5.524313 3.208290 16 H 4.288229 3.224332 1.881132 2.291803 3.748187 6 7 8 9 10 6 C 0.000000 7 O 1.208870 0.000000 8 O 1.360400 2.252631 0.000000 9 O 2.835556 3.337590 3.216110 0.000000 10 H 4.595526 5.571844 4.897513 3.736004 0.000000 11 H 4.201957 5.286358 4.351962 4.385419 1.646527 12 H 2.735313 3.902324 2.479502 2.707272 2.616417 13 H 2.114497 3.000407 2.725434 3.880194 3.570687 14 H 2.127513 2.572219 3.293102 3.015127 3.513751 15 H 1.878476 2.276510 0.975866 3.695103 5.831790 16 H 3.749133 4.093881 4.115598 0.976075 4.219399 11 12 13 14 15 11 H 0.000000 12 H 2.321843 0.000000 13 H 2.661926 2.539439 0.000000 14 H 3.403854 3.066114 1.761098 0.000000 15 H 5.327700 3.396560 3.562891 3.990753 0.000000 16 H 5.119460 3.546451 4.815522 3.794176 4.493957 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.741073 1.686695 -0.137533 2 6 0 0.741049 0.695224 0.248594 3 6 0 1.343856 -0.692690 0.053381 4 8 0 2.527800 -0.921257 -0.062833 5 6 0 -0.544916 0.911880 -0.583556 6 6 0 -1.770709 0.137402 -0.147296 7 8 0 -2.544440 -0.430638 -0.882169 8 8 0 -1.956153 0.199528 1.198973 9 8 0 0.407053 -1.665766 0.067912 10 1 0 2.669883 1.306793 0.033043 11 1 0 1.637189 2.528620 0.422572 12 1 0 0.461739 0.736359 1.315361 13 1 0 -0.795020 1.978196 -0.508686 14 1 0 -0.360585 0.698755 -1.638183 15 1 0 -2.769472 -0.308501 1.379897 16 1 0 0.878992 -2.512924 -0.043084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6556998 1.1262619 0.9298634 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.7447326362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299311418 A.U. after 12 cycles Convg = 0.7679D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000444168 RMS 0.000089153 Step number 18 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.36D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00088 0.00283 0.00584 0.00984 0.03798 Eigenvalues --- 0.03870 0.03952 0.04137 0.04244 0.04685 Eigenvalues --- 0.05160 0.05531 0.05768 0.06936 0.10228 Eigenvalues --- 0.13820 0.15997 0.16033 0.16287 0.17332 Eigenvalues --- 0.18401 0.19105 0.22516 0.23623 0.25146 Eigenvalues --- 0.26104 0.26698 0.29217 0.34212 0.34270 Eigenvalues --- 0.34367 0.35533 0.37434 0.38206 0.43910 Eigenvalues --- 0.43932 0.48391 0.66038 0.76813 0.90167 Eigenvalues --- 0.94303 1.027901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.98449 0.31944 -0.15060 -0.16635 -0.07839 DIIS coeff's: 0.04511 0.04362 -0.01585 -0.11494 0.09263 DIIS coeff's: 0.17950 -0.09741 -0.05658 0.04198 -0.02322 DIIS coeff's: -0.03102 0.02760 Cosine: 0.713 > 0.500 Length: 1.890 GDIIS step was calculated using 17 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01503330 RMS(Int)= 0.00014290 Iteration 2 RMS(Cart)= 0.00019264 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75936 -0.00002 0.00098 -0.00003 0.00095 2.76031 R2 1.92354 0.00006 0.00011 0.00006 0.00016 1.92371 R3 1.92098 -0.00000 0.00017 -0.00005 0.00012 1.92110 R4 2.88317 -0.00020 -0.00033 -0.00000 -0.00033 2.88284 R5 2.92335 -0.00001 -0.00124 0.00032 -0.00092 2.92243 R6 2.08530 -0.00003 -0.00038 -0.00004 -0.00042 2.08488 R7 2.28920 -0.00002 -0.00000 0.00002 0.00002 2.28922 R8 2.55266 -0.00044 -0.00024 -0.00018 -0.00042 2.55224 R9 2.86137 -0.00009 -0.00012 0.00004 -0.00008 2.86129 R10 2.07456 -0.00004 0.00001 -0.00007 -0.00005 2.07451 R11 2.06287 0.00001 0.00023 -0.00010 0.00013 2.06299 R12 2.28443 -0.00014 -0.00000 -0.00000 -0.00000 2.28443 R13 2.57078 -0.00009 -0.00060 0.00018 -0.00042 2.57037 R14 1.84412 -0.00016 -0.00011 -0.00004 -0.00016 1.84396 R15 1.84451 -0.00018 -0.00016 -0.00002 -0.00018 1.84434 A1 1.90412 0.00004 0.00012 -0.00043 -0.00030 1.90382 A2 1.92482 -0.00005 -0.00065 -0.00017 -0.00082 1.92401 A3 1.88602 0.00001 -0.00060 -0.00021 -0.00080 1.88522 A4 1.88942 -0.00007 -0.00140 -0.00012 -0.00151 1.88791 A5 1.90918 0.00001 -0.00035 -0.00003 -0.00035 1.90884 A6 1.98632 0.00001 -0.00055 0.00007 -0.00047 1.98586 A7 1.96819 0.00004 -0.00012 0.00022 0.00012 1.96831 A8 1.83134 0.00007 0.00120 0.00010 0.00131 1.83265 A9 1.88009 -0.00005 0.00114 -0.00023 0.00095 1.88105 A10 2.17738 0.00001 -0.00087 0.00014 -0.00074 2.17664 A11 1.96051 -0.00016 0.00073 -0.00009 0.00064 1.96115 A12 2.14469 0.00015 0.00025 -0.00004 0.00021 2.14490 A13 2.03347 0.00000 0.00054 -0.00017 0.00038 2.03385 A14 1.86370 0.00000 0.00182 -0.00023 0.00160 1.86529 A15 1.93048 -0.00004 -0.00072 0.00028 -0.00045 1.93003 A16 1.86788 -0.00002 -0.00057 0.00026 -0.00028 1.86760 A17 1.89146 0.00005 -0.00034 -0.00004 -0.00038 1.89108 A18 1.86920 0.00002 -0.00085 -0.00011 -0.00096 1.86824 A19 2.19364 0.00003 -0.00102 0.00008 -0.00093 2.19270 A20 1.95209 -0.00006 0.00113 -0.00009 0.00104 1.95313 A21 2.13625 0.00003 -0.00006 0.00001 -0.00005 2.13620 A22 1.84763 -0.00016 -0.00035 -0.00011 -0.00046 1.84716 A23 1.86364 -0.00025 -0.00152 0.00031 -0.00121 1.86243 D1 -0.51480 0.00001 -0.01015 0.00161 -0.00856 -0.52336 D2 -2.66570 0.00000 -0.00896 0.00143 -0.00753 -2.67323 D3 1.51385 0.00006 -0.00989 0.00170 -0.00819 1.50566 D4 -2.58369 0.00001 -0.00914 0.00223 -0.00691 -2.59060 D5 1.54860 0.00000 -0.00795 0.00206 -0.00589 1.54271 D6 -0.55503 0.00005 -0.00888 0.00232 -0.00655 -0.56158 D7 0.30100 0.00002 0.02452 0.00012 0.02464 0.32565 D8 -2.87712 0.00006 0.02788 0.00016 0.02805 -2.84908 D9 2.41579 -0.00000 0.02310 0.00015 0.02324 2.43903 D10 -0.76234 0.00004 0.02646 0.00018 0.02665 -0.73569 D11 -1.82586 0.00000 0.02522 0.00004 0.02525 -1.80062 D12 1.27920 0.00005 0.02858 0.00008 0.02865 1.30785 D13 -2.95680 0.00003 -0.00061 0.00011 -0.00049 -2.95730 D14 -0.87151 0.00000 0.00041 0.00017 0.00057 -0.87093 D15 1.15653 0.00000 0.00004 0.00006 0.00010 1.15663 D16 1.22288 0.00009 0.00144 0.00013 0.00158 1.22446 D17 -2.97501 0.00007 0.00246 0.00020 0.00265 -2.97236 D18 -0.94697 0.00007 0.00209 0.00009 0.00218 -0.94480 D19 -0.78955 0.00002 -0.00071 0.00003 -0.00067 -0.79022 D20 1.29575 -0.00001 0.00031 0.00010 0.00039 1.29614 D21 -2.95940 -0.00001 -0.00007 -0.00001 -0.00008 -2.95948 D22 -3.12069 -0.00006 -0.00392 0.00005 -0.00385 -3.12453 D23 -0.01483 -0.00001 -0.00061 0.00009 -0.00054 -0.01537 D24 -2.39375 -0.00001 -0.02638 -0.00037 -0.02674 -2.42048 D25 0.79995 -0.00003 -0.02762 -0.00041 -0.02803 0.77191 D26 1.80640 0.00001 -0.02865 -0.00017 -0.02882 1.77758 D27 -1.28309 -0.00001 -0.02989 -0.00021 -0.03011 -1.31320 D28 -0.20408 -0.00002 -0.02723 -0.00016 -0.02737 -0.23145 D29 2.98961 -0.00005 -0.02846 -0.00020 -0.02867 2.96095 D30 3.12319 0.00001 0.00090 -0.00007 0.00082 3.12401 D31 0.03172 -0.00001 -0.00029 -0.00012 -0.00040 0.03132 Item Value Threshold Converged? Maximum Force 0.000444 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.043770 0.010000 NO RMS Displacement 0.015013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460693 0.000000 3 C 2.418794 1.525534 0.000000 4 O 2.726248 2.428890 1.211403 0.000000 5 C 2.454291 1.546484 2.558418 3.620921 0.000000 6 C 3.838440 2.603090 3.230356 4.431175 1.514129 7 O 4.840348 3.658586 4.023973 5.183894 2.426243 8 O 4.199388 2.891642 3.583677 4.765045 2.383153 9 O 3.609763 2.391513 1.350589 2.251372 2.812877 10 H 1.017981 2.035211 2.399999 2.235939 3.298217 11 H 1.016601 2.048029 3.256046 3.595811 2.892557 12 H 2.156507 1.103272 2.101398 2.977526 2.156528 13 H 2.580316 2.140627 3.467795 4.437137 1.097783 14 H 2.764184 2.184138 2.773652 3.677817 1.091689 15 H 5.157391 3.814808 4.322558 5.502834 3.208397 16 H 4.283190 3.223783 1.880060 2.290630 3.739286 6 7 8 9 10 6 C 0.000000 7 O 1.208868 0.000000 8 O 1.360179 2.252400 0.000000 9 O 2.831010 3.347384 3.197584 0.000000 10 H 4.596369 5.579807 4.887133 3.735884 0.000000 11 H 4.199334 5.282152 4.352472 4.386431 1.646171 12 H 2.736362 3.908670 2.469449 2.722054 2.613168 13 H 2.114231 2.989951 2.740014 3.872393 3.571772 14 H 2.127250 2.573233 3.291434 2.991476 3.516397 15 H 1.877908 2.275773 0.975782 3.682564 5.823681 16 H 3.746379 4.108830 4.094263 0.975982 4.218282 11 12 13 14 15 11 H 0.000000 12 H 2.322504 0.000000 13 H 2.658239 2.541115 0.000000 14 H 3.399720 3.065928 1.760506 0.000000 15 H 5.327944 3.390506 3.573053 3.988819 0.000000 16 H 5.119739 3.557832 4.808654 3.774110 4.478387 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.741622 1.685481 -0.139501 2 6 0 0.741355 0.694638 0.249500 3 6 0 1.343172 -0.692792 0.049234 4 8 0 2.528505 -0.923130 -0.047868 5 6 0 -0.546514 0.913752 -0.578145 6 6 0 -1.772152 0.140486 -0.139444 7 8 0 -2.562484 -0.403197 -0.875071 8 8 0 -1.935186 0.171142 1.210580 9 8 0 0.403568 -1.662793 0.030981 10 1 0 2.670381 1.306782 0.034510 11 1 0 1.636466 2.528967 0.418129 12 1 0 0.466574 0.735367 1.317229 13 1 0 -0.795879 1.980205 -0.503171 14 1 0 -0.365387 0.700947 -1.633461 15 1 0 -2.749895 -0.334343 1.391927 16 1 0 0.876004 -2.508968 -0.084495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6634968 1.1256125 0.9306750 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9120336118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299311039 A.U. after 10 cycles Convg = 0.9390D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000236245 RMS 0.000082100 Step number 19 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.03D-01 RLast= 9.63D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00091 0.00257 0.00574 0.00954 0.03792 Eigenvalues --- 0.03901 0.03959 0.04180 0.04278 0.04781 Eigenvalues --- 0.05142 0.05510 0.05750 0.06941 0.10251 Eigenvalues --- 0.13845 0.15962 0.16029 0.16344 0.17625 Eigenvalues --- 0.18420 0.19662 0.22506 0.23674 0.25182 Eigenvalues --- 0.26280 0.26659 0.28839 0.34205 0.34313 Eigenvalues --- 0.34367 0.35561 0.37247 0.38480 0.43908 Eigenvalues --- 0.43939 0.49232 0.66868 0.76815 0.88824 Eigenvalues --- 0.94290 1.027291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08490 0.00516 -0.19344 0.14871 -0.09029 DIIS coeff's: 0.01873 0.03865 -0.01025 0.02000 -0.04389 DIIS coeff's: -0.01341 0.13014 -0.08665 -0.01462 0.02173 DIIS coeff's: -0.01290 -0.01680 0.01425 Cosine: 0.904 > 0.500 Length: 1.187 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01173903 RMS(Int)= 0.00008420 Iteration 2 RMS(Cart)= 0.00011082 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76031 -0.00006 -0.00067 0.00012 -0.00055 2.75976 R2 1.92371 0.00003 -0.00005 0.00005 -0.00001 1.92370 R3 1.92110 0.00000 -0.00013 0.00001 -0.00012 1.92098 R4 2.88284 0.00004 -0.00043 0.00005 -0.00038 2.88246 R5 2.92243 0.00002 0.00075 0.00007 0.00082 2.92325 R6 2.08488 0.00008 0.00018 -0.00001 0.00017 2.08505 R7 2.28922 0.00001 0.00004 0.00002 0.00005 2.28927 R8 2.55224 -0.00023 -0.00015 -0.00010 -0.00024 2.55200 R9 2.86129 0.00001 -0.00018 0.00000 -0.00018 2.86111 R10 2.07451 0.00004 -0.00003 -0.00000 -0.00003 2.07448 R11 2.06299 -0.00002 -0.00009 0.00003 -0.00006 2.06293 R12 2.28443 -0.00009 -0.00010 0.00002 -0.00008 2.28435 R13 2.57037 0.00005 0.00015 0.00008 0.00023 2.57060 R14 1.84396 -0.00006 -0.00007 -0.00002 -0.00009 1.84387 R15 1.84434 -0.00004 -0.00007 -0.00002 -0.00009 1.84425 A1 1.90382 -0.00008 0.00022 0.00001 0.00023 1.90405 A2 1.92401 0.00002 0.00036 0.00012 0.00048 1.92449 A3 1.88522 0.00000 0.00059 -0.00011 0.00048 1.88570 A4 1.88791 -0.00013 0.00135 0.00009 0.00144 1.88935 A5 1.90884 0.00000 0.00008 0.00019 0.00029 1.90913 A6 1.98586 0.00001 0.00003 0.00007 0.00010 1.98595 A7 1.96831 0.00021 -0.00062 -0.00001 -0.00062 1.96769 A8 1.83265 -0.00002 -0.00015 -0.00012 -0.00029 1.83237 A9 1.88105 -0.00007 -0.00077 -0.00023 -0.00098 1.88006 A10 2.17664 -0.00011 0.00096 -0.00014 0.00083 2.17748 A11 1.96115 0.00019 -0.00096 0.00005 -0.00090 1.96024 A12 2.14490 -0.00008 -0.00012 0.00009 -0.00001 2.14489 A13 2.03385 0.00024 0.00011 -0.00001 0.00010 2.03395 A14 1.86529 -0.00006 -0.00114 -0.00012 -0.00126 1.86403 A15 1.93003 -0.00005 0.00014 0.00021 0.00034 1.93037 A16 1.86760 -0.00011 0.00004 0.00005 0.00010 1.86770 A17 1.89108 -0.00005 0.00041 -0.00007 0.00034 1.89142 A18 1.86824 0.00002 0.00044 -0.00006 0.00038 1.86862 A19 2.19270 -0.00001 0.00065 -0.00003 0.00061 2.19331 A20 1.95313 0.00005 -0.00055 0.00000 -0.00055 1.95258 A21 2.13620 -0.00005 -0.00014 0.00004 -0.00011 2.13608 A22 1.84716 -0.00009 -0.00019 -0.00010 -0.00029 1.84687 A23 1.86243 -0.00001 -0.00002 0.00017 0.00015 1.86258 D1 -0.52336 0.00008 0.01084 0.00138 0.01221 -0.51114 D2 -2.67323 -0.00010 0.01066 0.00121 0.01187 -2.66136 D3 1.50566 -0.00002 0.01153 0.00132 0.01286 1.51852 D4 -2.59060 0.00012 0.00978 0.00144 0.01121 -2.57939 D5 1.54271 -0.00007 0.00960 0.00127 0.01087 1.55358 D6 -0.56158 0.00002 0.01046 0.00138 0.01185 -0.54973 D7 0.32565 0.00000 -0.02102 0.00014 -0.02087 0.30477 D8 -2.84908 -0.00012 -0.02365 0.00011 -0.02353 -2.87261 D9 2.43903 0.00006 -0.02034 0.00043 -0.01991 2.41912 D10 -0.73569 -0.00007 -0.02297 0.00040 -0.02257 -0.75826 D11 -1.80062 0.00007 -0.02166 0.00008 -0.02158 -1.82220 D12 1.30785 -0.00006 -0.02428 0.00005 -0.02424 1.28361 D13 -2.95730 0.00009 0.00644 0.00018 0.00662 -2.95067 D14 -0.87093 0.00005 0.00572 0.00015 0.00587 -0.86506 D15 1.15663 0.00001 0.00567 0.00012 0.00579 1.16242 D16 1.22446 0.00011 0.00505 -0.00005 0.00500 1.22946 D17 -2.97236 0.00007 0.00433 -0.00008 0.00425 -2.96811 D18 -0.94480 0.00003 0.00428 -0.00012 0.00417 -0.94063 D19 -0.79022 0.00006 0.00605 0.00024 0.00630 -0.78393 D20 1.29614 0.00002 0.00534 0.00021 0.00555 1.30169 D21 -2.95948 -0.00002 0.00529 0.00017 0.00546 -2.95402 D22 -3.12453 0.00013 0.00200 0.00037 0.00236 -3.12217 D23 -0.01537 0.00001 -0.00055 0.00033 -0.00022 -0.01559 D24 -2.42048 -0.00006 0.01361 -0.00015 0.01347 -2.40702 D25 0.77191 0.00007 0.01492 -0.00024 0.01468 0.78659 D26 1.77758 -0.00004 0.01497 -0.00002 0.01495 1.79253 D27 -1.31320 0.00009 0.01627 -0.00011 0.01616 -1.29705 D28 -0.23145 0.00001 0.01423 0.00006 0.01429 -0.21716 D29 2.96095 0.00014 0.01553 -0.00003 0.01550 2.97645 D30 3.12401 -0.00009 -0.00087 -0.00023 -0.00110 3.12291 D31 0.03132 0.00003 0.00035 -0.00031 0.00004 0.03136 Item Value Threshold Converged? Maximum Force 0.000236 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.039007 0.010000 NO RMS Displacement 0.011752 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460403 0.000000 3 C 2.419657 1.525331 0.000000 4 O 2.725388 2.429251 1.211431 0.000000 5 C 2.454667 1.546916 2.558085 3.615905 0.000000 6 C 3.838021 2.603456 3.232771 4.431539 1.514033 7 O 4.839842 3.655828 4.018180 5.173619 2.426494 8 O 4.198976 2.897564 3.600317 4.785042 2.382729 9 O 3.612837 2.390517 1.350461 2.251272 2.820780 10 H 1.017978 2.035111 2.398126 2.233135 3.296382 11 H 1.016540 2.048052 3.254298 3.593820 2.898407 12 H 2.156389 1.103362 2.101066 2.985129 2.156230 13 H 2.577171 2.140034 3.466576 4.431371 1.097765 14 H 2.767650 2.184743 2.771784 3.666292 1.091656 15 H 5.156721 3.819110 4.337164 5.521645 3.207907 16 H 4.286410 3.223019 1.880014 2.290632 3.744877 6 7 8 9 10 6 C 0.000000 7 O 1.208828 0.000000 8 O 1.360303 2.252406 0.000000 9 O 2.839066 3.349006 3.213309 0.000000 10 H 4.595673 5.575593 4.892891 3.734424 0.000000 11 H 4.201270 5.286679 4.347929 4.384227 1.646405 12 H 2.733568 3.902807 2.472326 2.709364 2.617977 13 H 2.114210 2.995269 2.732038 3.878352 3.568225 14 H 2.127390 2.572791 3.292372 3.005352 3.513569 15 H 1.877781 2.275472 0.975733 3.696375 5.828543 16 H 3.753244 4.107594 4.112768 0.975937 4.216726 11 12 13 14 15 11 H 0.000000 12 H 2.320178 0.000000 13 H 2.663831 2.542031 0.000000 14 H 3.409917 3.065573 1.760713 0.000000 15 H 5.323433 3.390976 3.566986 3.989510 0.000000 16 H 5.117316 3.548015 4.812991 3.784012 4.495871 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.737572 1.688863 -0.136411 2 6 0 0.739782 0.694341 0.248450 3 6 0 1.345993 -0.691470 0.051800 4 8 0 2.530832 -0.917428 -0.060742 5 6 0 -0.546117 0.908199 -0.584424 6 6 0 -1.772643 0.136859 -0.145146 7 8 0 -2.553669 -0.422562 -0.878842 8 8 0 -1.949439 0.190683 1.202544 9 8 0 0.411033 -1.665911 0.059486 10 1 0 2.667385 1.309651 0.030699 11 1 0 1.633831 2.528220 0.427567 12 1 0 0.459707 0.734543 1.314915 13 1 0 -0.795577 1.974969 -0.514709 14 1 0 -0.361917 0.690493 -1.638173 15 1 0 -2.764161 -0.314539 1.384296 16 1 0 0.885589 -2.511201 -0.053361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6594461 1.1247480 0.9294336 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.7470319209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -512.299314817 A.U. after 11 cycles Convg = 0.5312D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092405 RMS 0.000018568 Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 7.35D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00086 0.00229 0.00529 0.00914 0.03763 Eigenvalues --- 0.03925 0.03955 0.04177 0.04324 0.04710 Eigenvalues --- 0.05104 0.05534 0.05819 0.06934 0.10268 Eigenvalues --- 0.13912 0.15973 0.16032 0.16360 0.17419 Eigenvalues --- 0.18484 0.20021 0.22458 0.23796 0.25397 Eigenvalues --- 0.26530 0.26753 0.28913 0.34198 0.34301 Eigenvalues --- 0.34379 0.35584 0.37136 0.38849 0.43867 Eigenvalues --- 0.43947 0.50671 0.68598 0.76816 0.87964 Eigenvalues --- 0.94371 1.026701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.62876 -0.39461 -0.28565 0.03595 -0.07330 DIIS coeff's: 0.07981 0.04780 -0.02366 -0.01419 0.01367 DIIS coeff's: -0.00115 -0.01219 -0.00412 -0.00720 0.00992 DIIS coeff's: 0.00016 Cosine: 0.807 > 0.500 Length: 1.039 GDIIS step was calculated using 16 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00237528 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75976 -0.00001 0.00005 -0.00001 0.00004 2.75980 R2 1.92370 0.00000 0.00007 -0.00004 0.00003 1.92373 R3 1.92098 -0.00000 0.00003 -0.00002 0.00001 1.92099 R4 2.88246 0.00000 -0.00012 0.00005 -0.00007 2.88239 R5 2.92325 0.00001 0.00007 -0.00011 -0.00004 2.92321 R6 2.08505 -0.00001 -0.00000 0.00001 0.00001 2.08506 R7 2.28927 -0.00001 -0.00000 0.00003 0.00003 2.28930 R8 2.55200 -0.00009 -0.00028 -0.00001 -0.00028 2.55172 R9 2.86111 -0.00000 -0.00004 -0.00002 -0.00006 2.86105 R10 2.07448 -0.00000 -0.00001 0.00002 0.00001 2.07449 R11 2.06293 0.00001 -0.00003 0.00003 -0.00000 2.06293 R12 2.28435 -0.00001 -0.00007 0.00002 -0.00005 2.28431 R13 2.57060 0.00001 0.00013 0.00003 0.00015 2.57075 R14 1.84387 -0.00001 -0.00006 0.00001 -0.00005 1.84382 R15 1.84425 -0.00001 -0.00005 0.00000 -0.00004 1.84421 A1 1.90405 -0.00001 -0.00015 -0.00016 -0.00031 1.90374 A2 1.92449 0.00000 -0.00009 -0.00001 -0.00010 1.92438 A3 1.88570 -0.00000 -0.00022 -0.00001 -0.00024 1.88546 A4 1.88935 -0.00002 -0.00012 0.00014 0.00002 1.88937 A5 1.90913 0.00003 0.00018 0.00017 0.00035 1.90948 A6 1.98595 -0.00001 -0.00024 -0.00007 -0.00031 1.98565 A7 1.96769 -0.00000 0.00022 -0.00005 0.00017 1.96786 A8 1.83237 0.00002 0.00012 -0.00014 -0.00002 1.83235 A9 1.88006 -0.00002 -0.00016 -0.00006 -0.00023 1.87984 A10 2.17748 -0.00003 -0.00017 -0.00003 -0.00020 2.17728 A11 1.96024 0.00001 0.00008 0.00002 0.00010 1.96034 A12 2.14489 0.00002 0.00009 0.00001 0.00011 2.14500 A13 2.03395 0.00000 -0.00006 0.00003 -0.00003 2.03392 A14 1.86403 -0.00000 -0.00004 -0.00014 -0.00019 1.86384 A15 1.93037 0.00001 0.00019 0.00019 0.00038 1.93076 A16 1.86770 -0.00001 0.00002 -0.00013 -0.00012 1.86758 A17 1.89142 -0.00000 -0.00007 -0.00003 -0.00010 1.89131 A18 1.86862 0.00000 -0.00004 0.00008 0.00005 1.86867 A19 2.19331 -0.00001 0.00004 0.00003 0.00006 2.19337 A20 1.95258 0.00001 0.00003 0.00003 0.00006 1.95264 A21 2.13608 -0.00001 -0.00008 -0.00006 -0.00014 2.13594 A22 1.84687 -0.00003 -0.00027 -0.00000 -0.00028 1.84659 A23 1.86258 -0.00002 0.00001 -0.00002 -0.00000 1.86258 D1 -0.51114 0.00001 -0.00004 0.00137 0.00133 -0.50981 D2 -2.66136 0.00000 -0.00035 0.00124 0.00090 -2.66046 D3 1.51852 0.00001 -0.00011 0.00125 0.00114 1.51966 D4 -2.57939 0.00001 0.00039 0.00149 0.00187 -2.57752 D5 1.55358 0.00001 0.00008 0.00136 0.00144 1.55501 D6 -0.54973 0.00002 0.00032 0.00136 0.00168 -0.54805 D7 0.30477 -0.00001 0.00215 0.00013 0.00228 0.30706 D8 -2.87261 0.00003 0.00230 0.00017 0.00247 -2.87014 D9 2.41912 0.00001 0.00244 0.00041 0.00285 2.42197 D10 -0.75826 0.00005 0.00259 0.00044 0.00303 -0.75523 D11 -1.82220 0.00000 0.00242 0.00022 0.00265 -1.81955 D12 1.28361 0.00004 0.00257 0.00026 0.00283 1.28644 D13 -2.95067 0.00001 0.00239 0.00020 0.00259 -2.94808 D14 -0.86506 0.00000 0.00233 -0.00005 0.00228 -0.86278 D15 1.16242 0.00001 0.00237 0.00006 0.00243 1.16485 D16 1.22946 0.00002 0.00226 -0.00005 0.00221 1.23167 D17 -2.96811 0.00001 0.00221 -0.00031 0.00190 -2.96621 D18 -0.94063 0.00002 0.00224 -0.00020 0.00205 -0.93858 D19 -0.78393 0.00001 0.00210 0.00018 0.00228 -0.78164 D20 1.30169 -0.00000 0.00205 -0.00008 0.00197 1.30366 D21 -2.95402 0.00000 0.00208 0.00004 0.00212 -2.95190 D22 -3.12217 -0.00002 0.00048 0.00026 0.00074 -3.12143 D23 -0.01559 0.00002 0.00062 0.00029 0.00091 -0.01468 D24 -2.40702 -0.00000 -0.00004 -0.00012 -0.00017 -2.40718 D25 0.78659 0.00001 0.00046 -0.00016 0.00029 0.78689 D26 1.79253 0.00000 0.00004 0.00014 0.00018 1.79271 D27 -1.29705 0.00002 0.00054 0.00010 0.00064 -1.29640 D28 -0.21716 0.00000 0.00011 0.00013 0.00024 -0.21693 D29 2.97645 0.00002 0.00061 0.00009 0.00070 2.97714 D30 3.12291 -0.00002 -0.00065 -0.00025 -0.00090 3.12201 D31 0.03136 -0.00000 -0.00017 -0.00029 -0.00046 0.03090 Item Value Threshold Converged? Maximum Force 0.000092 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.008271 0.010000 YES RMS Displacement 0.002375 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4604 -DE/DX = 0.0 ! ! R2 R(1,10) 1.018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5469 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1034 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2114 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3505 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.514 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0978 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0917 -DE/DX = 0.0 ! ! R12 R(6,7) 1.2088 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3603 -DE/DX = 0.0 ! ! R14 R(8,15) 0.9757 -DE/DX = 0.0 ! ! R15 R(9,16) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.0938 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.2649 -DE/DX = 0.0 ! ! A3 A(10,1,11) 108.0426 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2517 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.3849 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.7868 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.7406 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.9869 -DE/DX = 0.0 ! ! A9 A(5,2,12) 107.7197 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7602 -DE/DX = 0.0 ! ! A11 A(2,3,9) 112.3137 -DE/DX = 0.0 ! ! A12 A(4,3,9) 122.8929 -DE/DX = 0.0 ! ! A13 A(2,5,6) 116.5365 -DE/DX = 0.0 ! ! A14 A(2,5,13) 106.8012 -DE/DX = 0.0 ! ! A15 A(2,5,14) 110.6023 -DE/DX = 0.0 ! ! A16 A(6,5,13) 107.0112 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.3702 -DE/DX = 0.0 ! ! A18 A(13,5,14) 107.0641 -DE/DX = 0.0 ! ! A19 A(5,6,7) 125.6675 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.8746 -DE/DX = 0.0 ! ! A21 A(7,6,8) 122.3887 -DE/DX = 0.0 ! ! A22 A(6,8,15) 105.8178 -DE/DX = 0.0 ! ! A23 A(3,9,16) 106.718 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -29.2864 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) -152.4845 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) 87.005 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -147.7884 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 89.0135 -DE/DX = 0.0 ! ! D6 D(11,1,2,12) -31.4971 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 17.4622 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -164.5883 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 138.6054 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -43.445 -DE/DX = 0.0001 ! ! D11 D(12,2,3,4) -104.4042 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 73.5454 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -169.0611 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -49.5643 -DE/DX = 0.0 ! ! D15 D(1,2,5,14) 66.6018 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 70.4431 -DE/DX = 0.0 ! ! D17 D(3,2,5,13) -170.0602 -DE/DX = 0.0 ! ! D18 D(3,2,5,14) -53.8941 -DE/DX = 0.0 ! ! D19 D(12,2,5,6) -44.9156 -DE/DX = 0.0 ! ! D20 D(12,2,5,13) 74.5811 -DE/DX = 0.0 ! ! D21 D(12,2,5,14) -169.2528 -DE/DX = 0.0 ! ! D22 D(2,3,9,16) -178.8872 -DE/DX = 0.0 ! ! D23 D(4,3,9,16) -0.8933 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) -137.912 -DE/DX = 0.0 ! ! D25 D(2,5,6,8) 45.0684 -DE/DX = 0.0 ! ! D26 D(13,5,6,7) 102.7044 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) -74.3152 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) -12.4426 -DE/DX = 0.0 ! ! D29 D(14,5,6,8) 170.5378 -DE/DX = 0.0 ! ! D30 D(5,6,8,15) 178.9295 -DE/DX = 0.0 ! ! D31 D(7,6,8,15) 1.7968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460403 0.000000 3 C 2.419657 1.525331 0.000000 4 O 2.725388 2.429251 1.211431 0.000000 5 C 2.454667 1.546916 2.558085 3.615905 0.000000 6 C 3.838021 2.603456 3.232771 4.431539 1.514033 7 O 4.839842 3.655828 4.018180 5.173619 2.426494 8 O 4.198976 2.897564 3.600317 4.785042 2.382729 9 O 3.612837 2.390517 1.350461 2.251272 2.820780 10 H 1.017978 2.035111 2.398126 2.233135 3.296382 11 H 1.016540 2.048052 3.254298 3.593820 2.898407 12 H 2.156389 1.103362 2.101066 2.985129 2.156230 13 H 2.577171 2.140034 3.466576 4.431371 1.097765 14 H 2.767650 2.184743 2.771784 3.666292 1.091656 15 H 5.156721 3.819110 4.337164 5.521645 3.207907 16 H 4.286410 3.223019 1.880014 2.290632 3.744877 6 7 8 9 10 6 C 0.000000 7 O 1.208828 0.000000 8 O 1.360303 2.252406 0.000000 9 O 2.839066 3.349006 3.213309 0.000000 10 H 4.595673 5.575593 4.892891 3.734424 0.000000 11 H 4.201270 5.286679 4.347929 4.384227 1.646405 12 H 2.733568 3.902807 2.472326 2.709364 2.617977 13 H 2.114210 2.995269 2.732038 3.878352 3.568225 14 H 2.127390 2.572791 3.292372 3.005352 3.513569 15 H 1.877781 2.275472 0.975733 3.696375 5.828543 16 H 3.753244 4.107594 4.112768 0.975937 4.216726 11 12 13 14 15 11 H 0.000000 12 H 2.320178 0.000000 13 H 2.663831 2.542031 0.000000 14 H 3.409917 3.065573 1.760713 0.000000 15 H 5.323433 3.390976 3.566986 3.989510 0.000000 16 H 5.117316 3.548015 4.812991 3.784012 4.495871 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.737572 1.688863 -0.136411 2 6 0 0.739782 0.694341 0.248450 3 6 0 1.345993 -0.691470 0.051800 4 8 0 2.530832 -0.917428 -0.060742 5 6 0 -0.546117 0.908199 -0.584424 6 6 0 -1.772643 0.136859 -0.145146 7 8 0 -2.553669 -0.422562 -0.878842 8 8 0 -1.949439 0.190683 1.202544 9 8 0 0.411033 -1.665911 0.059486 10 1 0 2.667385 1.309651 0.030699 11 1 0 1.633831 2.528220 0.427567 12 1 0 0.459707 0.734543 1.314915 13 1 0 -0.795577 1.974969 -0.514709 14 1 0 -0.361917 0.690493 -1.638173 15 1 0 -2.764161 -0.314539 1.384296 16 1 0 0.885589 -2.511201 -0.053361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6594461 1.1247480 0.9294336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21189 -19.19785 -19.15463 -19.13842 -14.32186 Alpha occ. eigenvalues -- -10.33336 -10.32271 -10.24589 -10.20782 -1.12101 Alpha occ. eigenvalues -- -1.10493 -1.03053 -1.01448 -0.90037 -0.78153 Alpha occ. eigenvalues -- -0.70088 -0.62133 -0.59630 -0.53532 -0.50674 Alpha occ. eigenvalues -- -0.49752 -0.47970 -0.46781 -0.44809 -0.44190 Alpha occ. eigenvalues -- -0.43356 -0.41467 -0.39152 -0.38789 -0.37374 Alpha occ. eigenvalues -- -0.33325 -0.31818 -0.29095 -0.27624 -0.24591 Alpha virt. eigenvalues -- -0.00765 0.01324 0.06459 0.07344 0.08876 Alpha virt. eigenvalues -- 0.13330 0.14018 0.15640 0.16784 0.20765 Alpha virt. eigenvalues -- 0.22624 0.23333 0.25906 0.30281 0.31655 Alpha virt. eigenvalues -- 0.35943 0.36494 0.51196 0.51956 0.54187 Alpha virt. eigenvalues -- 0.57599 0.58134 0.60485 0.64302 0.65509 Alpha virt. eigenvalues -- 0.66540 0.67747 0.70145 0.72477 0.73595 Alpha virt. eigenvalues -- 0.77605 0.78690 0.80097 0.82632 0.84208 Alpha virt. eigenvalues -- 0.86443 0.86918 0.88203 0.90697 0.91862 Alpha virt. eigenvalues -- 0.92741 0.93552 0.94623 0.95782 0.97327 Alpha virt. eigenvalues -- 1.00698 1.02865 1.06971 1.07896 1.10838 Alpha virt. eigenvalues -- 1.11366 1.14771 1.28238 1.32794 1.34478 Alpha virt. eigenvalues -- 1.37827 1.38233 1.45266 1.47689 1.50082 Alpha virt. eigenvalues -- 1.53925 1.61621 1.62467 1.64160 1.69853 Alpha virt. eigenvalues -- 1.73605 1.76744 1.77609 1.78400 1.78995 Alpha virt. eigenvalues -- 1.80911 1.81947 1.84786 1.86157 1.87357 Alpha virt. eigenvalues -- 1.88720 1.94596 1.97491 1.99460 2.03373 Alpha virt. eigenvalues -- 2.05350 2.06442 2.11355 2.20712 2.22832 Alpha virt. eigenvalues -- 2.30872 2.33338 2.36107 2.39206 2.42092 Alpha virt. eigenvalues -- 2.46392 2.51364 2.54733 2.58786 2.63256 Alpha virt. eigenvalues -- 2.67318 2.68778 2.72474 2.77309 2.83512 Alpha virt. eigenvalues -- 2.88333 2.97657 2.98466 3.08199 3.10898 Alpha virt. eigenvalues -- 3.77509 3.82788 3.89772 4.07182 4.16575 Alpha virt. eigenvalues -- 4.25945 4.36348 4.55070 4.58583 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.732428 2 C -0.070399 3 C 0.596523 4 O -0.465403 5 C -0.329590 6 C 0.589706 7 O -0.462884 8 O -0.571611 9 O -0.561499 10 H 0.327951 11 H 0.302269 12 H 0.179730 13 H 0.180756 14 H 0.189545 15 H 0.408962 16 H 0.418372 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102208 2 C 0.109331 3 C 0.596523 4 O -0.465403 5 C 0.040711 6 C 0.589706 7 O -0.462884 8 O -0.162649 9 O -0.143127 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1251.5450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.2722 Z= 2.5756 Tot= 2.5934 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H7N1O4\MILO\20-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_aspartic_acid_3351\\0,1\N,1.122389 3958,-1.996902048,-0.801652519\C,0.6535446891,-0.6486312967,-0.4932243 087\C,1.217875141,-0.2457357126,0.8653930492\O,2.1512298081,-0.7890242 717,1.4142577165\C,-0.8926923547,-0.6216922574,-0.5303013241\C,-1.5466 596607,0.7431481964,-0.4874789869\O,-2.5244364658,1.0362172416,0.16007 57233\O,-0.9396991206,1.6226047296,-1.3292500405\O,0.5854957173,0.8283 379302,1.3852066803\H,2.0247988428,-2.1460191587,-0.3547733299\H,1.245 9643283,-2.1058345849,-1.8047560708\H,1.0197230895,0.1210243437,-1.193 9029074\H,-1.1957349822,-1.0935546649,-1.4740172931\H,-1.3069259967,-1 .2271856576,0.2780923956\H,-1.4369407035,2.4578848453,-1.2449106672\H, 1.0192632495,1.0243805964,2.2371842912\\Version=IA64L-G03RevC.02\State =1-A\HF=-512.2993148\RMSD=5.312e-09\RMSF=2.679e-05\Dipole=0.5130807,0. 57982,-0.6645453\PG=C01 [X(C4H7N1O4)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 8 minutes 50.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:05:06 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6441.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8922. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- L_aspartic_acid_3351 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.1223893958,-1.996902048,-0.801652519 C,0,0.6535446891,-0.6486312967,-0.4932243087 C,0,1.217875141,-0.2457357126,0.8653930492 O,0,2.1512298081,-0.7890242717,1.4142577165 C,0,-0.8926923547,-0.6216922574,-0.5303013241 C,0,-1.5466596607,0.7431481964,-0.4874789869 O,0,-2.5244364658,1.0362172416,0.1600757233 O,0,-0.9396991206,1.6226047296,-1.3292500405 O,0,0.5854957173,0.8283379302,1.3852066803 H,0,2.0247988428,-2.1460191587,-0.3547733299 H,0,1.2459643283,-2.1058345849,-1.8047560708 H,0,1.0197230895,0.1210243437,-1.1939029074 H,0,-1.1957349822,-1.0935546649,-1.4740172931 H,0,-1.3069259967,-1.2271856576,0.2780923956 H,0,-1.4369407035,2.4578848453,-1.2449106672 H,0,1.0192632495,1.0243805964,2.2371842912 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460403 0.000000 3 C 2.419657 1.525331 0.000000 4 O 2.725388 2.429251 1.211431 0.000000 5 C 2.454667 1.546916 2.558085 3.615905 0.000000 6 C 3.838021 2.603456 3.232771 4.431539 1.514033 7 O 4.839842 3.655828 4.018180 5.173619 2.426494 8 O 4.198976 2.897564 3.600317 4.785042 2.382729 9 O 3.612837 2.390517 1.350461 2.251272 2.820780 10 H 1.017978 2.035111 2.398126 2.233135 3.296382 11 H 1.016540 2.048052 3.254298 3.593820 2.898407 12 H 2.156389 1.103362 2.101066 2.985129 2.156230 13 H 2.577171 2.140034 3.466576 4.431371 1.097765 14 H 2.767650 2.184743 2.771784 3.666292 1.091656 15 H 5.156721 3.819110 4.337164 5.521645 3.207907 16 H 4.286410 3.223019 1.880014 2.290632 3.744877 6 7 8 9 10 6 C 0.000000 7 O 1.208828 0.000000 8 O 1.360303 2.252406 0.000000 9 O 2.839066 3.349006 3.213309 0.000000 10 H 4.595673 5.575593 4.892891 3.734424 0.000000 11 H 4.201270 5.286679 4.347929 4.384227 1.646405 12 H 2.733568 3.902807 2.472326 2.709364 2.617977 13 H 2.114210 2.995269 2.732038 3.878352 3.568225 14 H 2.127390 2.572791 3.292372 3.005352 3.513569 15 H 1.877781 2.275472 0.975733 3.696375 5.828543 16 H 3.753244 4.107594 4.112768 0.975937 4.216726 11 12 13 14 15 11 H 0.000000 12 H 2.320178 0.000000 13 H 2.663831 2.542031 0.000000 14 H 3.409917 3.065573 1.760713 0.000000 15 H 5.323433 3.390976 3.566986 3.989510 0.000000 16 H 5.117316 3.548015 4.812991 3.784012 4.495871 16 16 H 0.000000 Framework group C1[X(C4H7NO4)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.737572 1.688863 -0.136411 2 6 0 0.739782 0.694341 0.248450 3 6 0 1.345993 -0.691470 0.051800 4 8 0 2.530832 -0.917428 -0.060742 5 6 0 -0.546117 0.908199 -0.584424 6 6 0 -1.772643 0.136859 -0.145146 7 8 0 -2.553669 -0.422562 -0.878842 8 8 0 -1.949439 0.190683 1.202544 9 8 0 0.411033 -1.665911 0.059486 10 1 0 2.667385 1.309651 0.030699 11 1 0 1.633831 2.528220 0.427567 12 1 0 0.459707 0.734543 1.314915 13 1 0 -0.795577 1.974969 -0.514709 14 1 0 -0.361917 0.690493 -1.638173 15 1 0 -2.764161 -0.314539 1.384296 16 1 0 0.885589 -2.511201 -0.053361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6594461 1.1247480 0.9294336 116 basis functions, 177 primitive gaussians, 116 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.7470319209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -508.963575781 A.U. after 12 cycles Convg = 0.6864D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 116 NOA= 35 NOB= 35 NVA= 81 NVB= 81 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 248.0973 Anisotropy = 35.9636 XX= 261.1903 YX= -13.3143 ZX= -5.5685 XY= 8.3106 YY= 271.3926 ZY= 3.5333 XZ= -13.9725 YZ= -12.6867 ZZ= 211.7089 Eigenvalues: 209.4514 262.7674 272.0730 2 C Isotropic = 157.0138 Anisotropy = 26.1502 XX= 156.6535 YX= 10.5999 ZX= 4.5595 XY= 13.0090 YY= 165.1876 ZY= -9.7959 XZ= 6.0336 YZ= -8.8620 ZZ= 149.2004 Eigenvalues: 138.7851 157.8091 174.4473 3 C Isotropic = 48.9869 Anisotropy = 87.5110 XX= 69.3258 YX= -47.5274 ZX= 0.7756 XY= -25.0909 YY= -28.6862 ZY= -8.1682 XZ= 4.0322 YZ= -5.8468 ZZ= 106.3211 Eigenvalues: -40.9083 80.5414 107.3276 4 O Isotropic = -49.5223 Anisotropy = 557.7988 XX= -273.2239 YX= -33.2430 ZX= 45.3145 XY= -30.3564 YY= -187.9420 ZY= -38.0339 XZ= 78.1470 YZ= -37.8804 ZZ= 312.5989 Eigenvalues: -287.5763 -183.3342 322.3435 5 C Isotropic = 167.1234 Anisotropy = 38.9308 XX= 185.6116 YX= 17.1871 ZX= -2.8474 XY= 14.6607 YY= 156.4981 ZY= -13.4241 XZ= 4.2695 YZ= -8.3937 ZZ= 159.2603 Eigenvalues: 142.9149 165.3779 193.0772 6 C Isotropic = 54.0289 Anisotropy = 88.7310 XX= 66.2435 YX= -26.0973 ZX= 42.7496 XY= -23.7419 YY= 98.5656 ZY= 13.3471 XZ= 66.6152 YZ= 27.6902 ZZ= -2.7223 Eigenvalues: -39.4580 88.3619 113.1829 7 O Isotropic = -71.9240 Anisotropy = 530.6931 XX= -75.1152 YX= -216.6304 ZX= -1.1301 XY= -233.7567 YY= 133.0391 ZY= -65.6857 XZ= -20.5027 YZ= -70.6375 ZZ= -273.6959 Eigenvalues: -303.2526 -194.3909 281.8714 8 O Isotropic = 161.8594 Anisotropy = 176.6092 XX= 74.9439 YX= -76.4373 ZX= 3.9852 XY= -88.3461 YY= 141.9595 ZY= 23.0407 XZ= -97.7070 YZ= -51.7678 ZZ= 268.6749 Eigenvalues: 10.9373 195.0421 279.5989 9 O Isotropic = 165.3551 Anisotropy = 155.8266 XX= 122.2348 YX= 182.2748 ZX= 20.5766 XY= 60.0874 YY= 169.0226 ZY= -7.0448 XZ= 9.4388 YZ= -26.7145 ZZ= 204.8080 Eigenvalues: 19.5209 207.3050 269.2395 10 H Isotropic = 30.4578 Anisotropy = 15.7693 XX= 40.3206 YX= -3.3709 ZX= 0.8055 XY= -1.8195 YY= 29.5780 ZY= 0.0396 XZ= 1.6119 YZ= 1.1815 ZZ= 21.4747 Eigenvalues: 21.3216 29.0811 40.9706 11 H Isotropic = 32.0519 Anisotropy = 15.7099 XX= 29.6539 YX= 2.0383 ZX= -1.3027 XY= 0.5372 YY= 39.8833 ZY= 6.9728 XZ= -0.4501 YZ= 5.8238 ZZ= 26.6184 Eigenvalues: 23.7494 29.8811 42.5252 12 H Isotropic = 27.8555 Anisotropy = 7.2423 XX= 27.7920 YX= 2.5797 ZX= -1.7194 XY= 2.2286 YY= 24.2522 ZY= -0.8322 XZ= -2.6810 YZ= 0.7633 ZZ= 31.5223 Eigenvalues: 22.9204 27.9624 32.6837 13 H Isotropic = 29.3115 Anisotropy = 6.6265 XX= 29.7317 YX= -1.0730 ZX= 1.0942 XY= -1.2762 YY= 33.1251 ZY= -0.6475 XZ= 0.3419 YZ= -1.9011 ZZ= 25.0776 Eigenvalues: 24.8211 29.3842 33.7292 14 H Isotropic = 29.3178 Anisotropy = 7.0383 XX= 28.3998 YX= 0.0835 ZX= 0.0114 XY= 0.7709 YY= 25.6214 ZY= -0.5956 XZ= 1.3027 YZ= 0.3222 ZZ= 33.9321 Eigenvalues: 25.5506 28.3927 34.0099 15 H Isotropic = 26.7883 Anisotropy = 13.0064 XX= 29.6877 YX= 1.5137 ZX= -4.8709 XY= 1.3897 YY= 25.6881 ZY= -2.8886 XZ= -8.1347 YZ= -4.7152 ZZ= 24.9891 Eigenvalues: 19.4718 25.4339 35.4592 16 H Isotropic = 26.4563 Anisotropy = 13.5683 XX= 20.2730 YX= 0.1956 ZX= 0.4814 XY= -3.5068 YY= 35.2672 ZY= 1.1454 XZ= 0.1627 YZ= 0.5221 ZZ= 23.8288 Eigenvalues: 20.0473 23.8198 35.5019 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17788 -19.15945 -19.12518 -19.10456 -14.29684 Alpha occ. eigenvalues -- -10.32176 -10.30758 -10.23242 -10.19359 -1.16169 Alpha occ. eigenvalues -- -1.14232 -1.07023 -1.05082 -0.92687 -0.80422 Alpha occ. eigenvalues -- -0.72142 -0.63420 -0.61008 -0.55146 -0.52106 Alpha occ. eigenvalues -- -0.50424 -0.47882 -0.47753 -0.45874 -0.44997 Alpha occ. eigenvalues -- -0.44156 -0.41843 -0.39646 -0.38817 -0.37608 Alpha occ. eigenvalues -- -0.33347 -0.31622 -0.29542 -0.27738 -0.23782 Alpha virt. eigenvalues -- 0.00744 0.03212 0.10613 0.11423 0.13312 Alpha virt. eigenvalues -- 0.16911 0.17515 0.19263 0.21066 0.23496 Alpha virt. eigenvalues -- 0.25717 0.26518 0.29460 0.34978 0.35836 Alpha virt. eigenvalues -- 0.43695 0.44083 0.68336 0.69771 0.73454 Alpha virt. eigenvalues -- 0.75041 0.77924 0.78498 0.80348 0.81586 Alpha virt. eigenvalues -- 0.85328 0.89846 0.95535 0.96925 0.97748 Alpha virt. eigenvalues -- 0.99414 1.00637 1.02727 1.08310 1.09988 Alpha virt. eigenvalues -- 1.15851 1.25038 1.29235 1.32438 1.35687 Alpha virt. eigenvalues -- 1.41740 1.44356 1.45863 1.53751 1.58533 Alpha virt. eigenvalues -- 1.59310 1.59932 1.61124 1.62676 1.68251 Alpha virt. eigenvalues -- 1.69226 1.74705 1.83379 1.97411 2.01008 Alpha virt. eigenvalues -- 2.03687 2.04798 2.07552 2.11089 2.16820 Alpha virt. eigenvalues -- 2.19882 2.24152 2.26160 2.30570 2.34283 Alpha virt. eigenvalues -- 2.38141 2.40434 2.49516 2.58160 2.61104 Alpha virt. eigenvalues -- 2.61696 2.71824 2.76664 2.77981 2.84569 Alpha virt. eigenvalues -- 2.94207 3.00433 3.14428 3.17493 3.41412 Alpha virt. eigenvalues -- 3.43382 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.500073 2 C -0.170740 3 C 0.694047 4 O -0.494787 5 C -0.328934 6 C 0.644305 7 O -0.498411 8 O -0.478472 9 O -0.468390 10 H 0.210875 11 H 0.194860 12 H 0.208378 13 H 0.207467 14 H 0.206724 15 H 0.281258 16 H 0.291893 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.094339 2 C 0.037638 3 C 0.694047 4 O -0.494787 5 C 0.085257 6 C 0.644305 7 O -0.498411 8 O -0.197213 9 O -0.176497 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1250.7873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0714 Y= 0.0986 Z= 2.5704 Tot= 2.5733 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H7N1O4\MILO\20-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_aspartic_acid_3351\ \0,1\N,0,1.1223893958,-1.996902048,-0.801652519\C,0,0.6535446891,-0.64 86312967,-0.4932243087\C,0,1.217875141,-0.2457357126,0.8653930492\O,0, 2.1512298081,-0.7890242717,1.4142577165\C,0,-0.8926923547,-0.621692257 4,-0.5303013241\C,0,-1.5466596607,0.7431481964,-0.4874789869\O,0,-2.52 44364658,1.0362172416,0.1600757233\O,0,-0.9396991206,1.6226047296,-1.3 292500405\O,0,0.5854957173,0.8283379302,1.3852066803\H,0,2.0247988428, -2.1460191587,-0.3547733299\H,0,1.2459643283,-2.1058345849,-1.80475607 08\H,0,1.0197230895,0.1210243437,-1.1939029074\H,0,-1.1957349822,-1.09 35546649,-1.4740172931\H,0,-1.3069259967,-1.2271856576,0.2780923956\H, 0,-1.4369407035,2.4578848453,-1.2449106672\H,0,1.0192632495,1.02438059 64,2.2371842912\\Version=IA64L-G03RevC.02\State=1-A\HF=-508.9635758\RM SD=6.864e-09\Dipole=0.5410333,0.606972,-0.6031828\PG=C01 [X(C4H7N1O4)] \\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 25.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:05:33 2006.